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 2gnw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALVEDNNAVA VSFSEEQEAL VLKSWAILKK DSANIALRFW LKIFEVAPSA DATA SEQUENCE SQMFSFLRNS DVPLEKNPKL KTHAMSVFVM TCEAAAQLRK AGKVTVRDTT DATA SEQUENCE LKRLGATHLK YGVGDAHFEV VKFALLDTIK EEVPADMWSP AMKSAWSEAY DATA SEQUENCE DHLVAAIKQE MKPAE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 L N 1.249 122.469 121.223 -0.005 0.000 2.960 2 L HA 0.329 4.670 4.340 0.002 0.000 0.274 2 L C -0.404 176.451 176.870 -0.025 0.000 1.327 2 L CA -0.365 54.468 54.840 -0.012 0.000 0.860 2 L CB 0.677 42.733 42.059 -0.004 0.000 1.239 2 L HN 0.489 nan 8.230 nan 0.000 0.551 3 V N -0.473 119.419 119.914 -0.036 0.000 3.319 3 V HA 0.059 4.180 4.120 0.002 0.000 0.303 3 V C 1.577 177.626 176.094 -0.075 0.000 1.094 3 V CA -0.129 62.142 62.300 -0.047 0.000 1.106 3 V CB 1.466 33.262 31.823 -0.045 0.000 1.099 3 V HN 0.408 nan 8.190 nan 0.000 0.476 4 E N 0.680 120.834 120.200 -0.076 0.000 2.038 4 E HA -0.127 4.224 4.350 0.002 0.000 0.195 4 E C 0.449 176.954 176.600 -0.159 0.000 1.000 4 E CA 1.622 57.962 56.400 -0.101 0.000 0.803 4 E CB 0.071 29.721 29.700 -0.084 0.000 0.750 4 E HN 0.790 nan 8.360 nan 0.000 0.448 5 D N -1.497 118.810 120.400 -0.154 0.000 2.661 5 D HA 0.186 4.827 4.640 0.002 0.000 0.228 5 D C -1.345 174.874 176.300 -0.135 0.000 1.183 5 D CA -0.589 53.280 54.000 -0.219 0.000 0.844 5 D CB 0.883 41.569 40.800 -0.190 0.000 1.555 5 D HN -0.119 nan 8.370 nan 0.000 0.453 6 N N 2.617 121.239 118.700 -0.129 0.000 2.549 6 N HA 0.041 4.783 4.740 0.002 0.000 0.267 6 N C 0.832 176.355 175.510 0.022 0.000 1.182 6 N CA 0.007 53.056 53.050 -0.001 0.000 1.019 6 N CB 0.292 38.842 38.487 0.105 0.000 1.380 6 N HN 0.351 nan 8.380 nan 0.000 0.505 7 N N 1.084 119.779 118.700 -0.008 0.000 2.289 7 N HA -0.108 4.633 4.740 0.002 0.000 0.184 7 N C 0.771 176.282 175.510 0.002 0.000 1.016 7 N CA 0.874 53.921 53.050 -0.006 0.000 0.872 7 N CB 0.457 38.934 38.487 -0.016 0.000 0.973 7 N HN 0.497 nan 8.380 nan 0.000 0.433 8 A N -0.652 122.171 122.820 0.006 0.000 2.736 8 A HA 0.236 4.557 4.320 0.002 0.000 0.222 8 A C -0.053 177.538 177.584 0.011 0.000 1.267 8 A CA -0.268 51.773 52.037 0.006 0.000 1.026 8 A CB 0.552 19.553 19.000 0.001 0.000 1.281 8 A HN -0.054 nan 8.150 nan 0.000 0.577 9 V N 1.057 120.982 119.914 0.018 0.000 2.612 9 V HA 0.647 4.768 4.120 0.002 0.000 0.301 9 V C 0.964 177.080 176.094 0.036 0.000 1.046 9 V CA -0.475 61.837 62.300 0.020 0.000 0.946 9 V CB 1.392 33.223 31.823 0.013 0.000 1.003 9 V HN 0.596 nan 8.190 nan 0.000 0.459 10 A N 4.046 126.883 122.820 0.028 0.000 2.517 10 A HA 0.308 4.629 4.320 0.002 0.000 0.284 10 A C -0.086 177.524 177.584 0.043 0.000 1.195 10 A CA 0.267 52.321 52.037 0.029 0.000 0.873 10 A CB -0.719 18.293 19.000 0.020 0.000 1.055 10 A HN 0.737 nan 8.150 nan 0.000 0.538 11 V N 3.797 123.738 119.914 0.045 0.000 2.293 11 V HA 0.242 4.363 4.120 0.002 0.000 0.275 11 V C 0.653 176.771 176.094 0.040 0.000 1.021 11 V CA -0.272 62.059 62.300 0.052 0.000 0.815 11 V CB 1.215 33.058 31.823 0.035 0.000 1.025 11 V HN 0.839 nan 8.190 nan 0.000 0.448 12 S N 5.656 121.385 115.700 0.049 0.000 2.400 12 S HA 0.473 4.945 4.470 0.002 0.000 0.295 12 S C -0.810 173.841 174.600 0.085 0.000 1.113 12 S CA -0.278 57.951 58.200 0.048 0.000 1.064 12 S CB -0.231 62.981 63.200 0.020 0.000 0.990 12 S HN 0.521 nan 8.310 nan 0.000 0.502 13 F N 5.921 125.829 119.950 -0.070 0.000 2.443 13 F HA 0.395 4.924 4.527 0.002 0.000 0.369 13 F C 0.534 176.289 175.800 -0.074 0.000 1.090 13 F CA -0.642 57.306 58.000 -0.087 0.000 1.129 13 F CB 0.713 39.637 39.000 -0.126 0.000 1.367 13 F HN 0.615 nan 8.300 nan 0.000 0.465 14 S N 2.340 117.893 115.700 -0.245 0.000 2.596 14 S HA 0.122 4.594 4.470 0.002 0.000 0.260 14 S C 1.001 175.489 174.600 -0.187 0.000 1.336 14 S CA -0.497 57.600 58.200 -0.172 0.000 0.993 14 S CB 0.976 64.077 63.200 -0.166 0.000 0.923 14 S HN 0.622 nan 8.310 nan 0.000 0.567 15 E N 0.536 120.674 120.200 -0.103 0.000 2.208 15 E HA -0.007 4.344 4.350 0.002 0.000 0.193 15 E C 1.724 178.262 176.600 -0.103 0.000 0.988 15 E CA 0.965 57.322 56.400 -0.071 0.000 0.828 15 E CB -0.217 29.457 29.700 -0.043 0.000 0.763 15 E HN 0.723 nan 8.360 nan 0.000 0.478 16 E N 0.117 120.236 120.200 -0.135 0.000 2.112 16 E HA -0.067 4.285 4.350 0.002 0.000 0.190 16 E C 1.848 178.322 176.600 -0.210 0.000 0.979 16 E CA 0.657 56.974 56.400 -0.138 0.000 0.814 16 E CB -0.049 29.581 29.700 -0.117 0.000 0.762 16 E HN 0.248 nan 8.360 nan 0.000 0.460 17 Q N 0.318 119.899 119.800 -0.365 0.000 2.096 17 Q HA -0.217 4.124 4.340 0.002 0.000 0.204 17 Q C 2.125 177.816 176.000 -0.514 0.000 0.982 17 Q CA 1.456 56.897 55.803 -0.603 0.000 0.850 17 Q CB -0.027 27.981 28.738 -1.217 0.000 0.901 17 Q HN 0.324 nan 8.270 nan 0.000 0.422 18 E N -0.168 119.817 120.200 -0.358 0.000 2.158 18 E HA -0.127 4.224 4.350 0.002 0.000 0.191 18 E C 1.841 178.394 176.600 -0.079 0.000 0.982 18 E CA 0.669 57.038 56.400 -0.051 0.000 0.823 18 E CB 0.041 29.802 29.700 0.101 0.000 0.766 18 E HN 0.323 nan 8.360 nan 0.000 0.468 19 A N 1.325 124.092 122.820 -0.089 0.000 1.908 19 A HA -0.171 4.151 4.320 0.002 0.000 0.218 19 A C 2.199 179.760 177.584 -0.038 0.000 1.181 19 A CA 1.208 53.215 52.037 -0.050 0.000 0.627 19 A CB -0.692 18.277 19.000 -0.052 0.000 0.818 19 A HN 0.278 nan 8.150 nan 0.000 0.445 20 L N -0.680 120.504 121.223 -0.065 0.000 2.042 20 L HA -0.176 4.165 4.340 0.002 0.000 0.210 20 L C 2.480 179.339 176.870 -0.018 0.000 1.076 20 L CA 1.210 56.037 54.840 -0.021 0.000 0.749 20 L CB -0.704 41.325 42.059 -0.050 0.000 0.893 20 L HN 0.229 nan 8.230 nan 0.000 0.432 21 V N -0.020 119.758 119.914 -0.227 0.000 2.358 21 V HA -0.232 3.889 4.120 0.002 0.000 0.246 21 V C 2.360 178.320 176.094 -0.224 0.000 1.047 21 V CA 1.496 63.410 62.300 -0.642 0.000 1.035 21 V CB -0.314 30.994 31.823 -0.858 0.000 0.658 21 V HN 0.321 nan 8.190 nan 0.000 0.452 22 L N 0.469 121.656 121.223 -0.059 0.000 2.005 22 L HA -0.207 4.135 4.340 0.002 0.000 0.207 22 L C 2.670 179.653 176.870 0.187 0.000 1.072 22 L CA 2.290 57.198 54.840 0.114 0.000 0.744 22 L CB -0.957 41.144 42.059 0.070 0.000 0.895 22 L HN 0.418 nan 8.230 nan 0.000 0.433 23 K N 0.841 121.318 120.400 0.128 0.000 2.032 23 K HA -0.185 4.137 4.320 0.002 0.000 0.209 23 K C 2.159 178.871 176.600 0.186 0.000 1.048 23 K CA 1.963 58.327 56.287 0.128 0.000 0.927 23 K CB -0.794 31.760 32.500 0.090 0.000 0.712 23 K HN 0.326 nan 8.250 nan 0.000 0.441 24 S N 0.630 116.495 115.700 0.276 0.000 2.368 24 S HA -0.222 4.249 4.470 0.002 0.000 0.225 24 S C 1.944 176.833 174.600 0.481 0.000 1.030 24 S CA 0.749 59.177 58.200 0.380 0.000 0.999 24 S CB -1.358 62.178 63.200 0.560 0.000 0.844 24 S HN 0.635 nan 8.310 nan 0.000 0.459 25 W N 2.512 124.040 121.300 0.380 0.000 2.318 25 W HA -0.270 4.391 4.660 0.002 0.000 0.313 25 W C 2.504 179.087 176.519 0.106 0.000 1.221 25 W CA 1.113 58.636 57.345 0.296 0.000 1.266 25 W CB -0.414 29.237 29.460 0.319 0.000 1.150 25 W HN 0.462 nan 8.180 nan 0.000 0.496 26 A N 0.591 123.435 122.820 0.041 0.000 2.032 26 A HA -0.244 4.077 4.320 0.002 0.000 0.221 26 A C 1.739 179.219 177.584 -0.173 0.000 1.165 26 A CA 1.893 53.817 52.037 -0.188 0.000 0.645 26 A CB -0.802 18.170 19.000 -0.048 0.000 0.807 26 A HN 0.344 nan 8.150 nan 0.000 0.453 27 I N -1.252 119.280 120.570 -0.062 0.000 2.400 27 I HA -0.094 4.077 4.170 0.002 0.000 0.248 27 I C 2.201 178.253 176.117 -0.108 0.000 1.109 27 I CA 0.963 62.232 61.300 -0.053 0.000 1.425 27 I CB -1.147 36.871 38.000 0.029 0.000 1.094 27 I HN 0.216 nan 8.210 nan 0.000 0.425 28 L N 0.484 121.638 121.223 -0.116 0.000 2.156 28 L HA -0.089 4.252 4.340 0.002 0.000 0.208 28 L C 2.429 179.088 176.870 -0.351 0.000 1.095 28 L CA 1.240 55.968 54.840 -0.187 0.000 0.770 28 L CB -0.782 41.190 42.059 -0.145 0.000 0.914 28 L HN 0.079 nan 8.230 nan 0.000 0.439 29 K N 0.210 120.237 120.400 -0.622 0.000 2.052 29 K HA -0.244 4.077 4.320 0.002 0.000 0.215 29 K C 2.097 178.470 176.600 -0.378 0.000 1.053 29 K CA 1.501 57.336 56.287 -0.754 0.000 0.934 29 K CB -0.331 31.690 32.500 -0.798 0.000 0.717 29 K HN 0.275 nan 8.250 nan 0.000 0.450 30 K N 0.564 120.802 120.400 -0.269 0.000 2.044 30 K HA -0.172 4.149 4.320 0.002 0.000 0.210 30 K C 1.321 177.842 176.600 -0.131 0.000 1.049 30 K CA 1.272 57.460 56.287 -0.165 0.000 0.927 30 K CB -0.295 32.130 32.500 -0.125 0.000 0.713 30 K HN 0.160 nan 8.250 nan 0.000 0.443 31 D N 0.358 120.679 120.400 -0.132 0.000 2.615 31 D HA 0.044 4.686 4.640 0.002 0.000 0.236 31 D C 1.135 177.379 176.300 -0.094 0.000 1.233 31 D CA 0.030 53.974 54.000 -0.092 0.000 0.829 31 D CB 0.174 40.929 40.800 -0.075 0.000 1.024 31 D HN 0.066 nan 8.370 nan 0.000 0.490 32 S N -0.414 115.213 115.700 -0.121 0.000 2.372 32 S HA -0.306 4.166 4.470 0.002 0.000 0.227 32 S C 2.202 176.784 174.600 -0.030 0.000 1.044 32 S CA 1.264 59.409 58.200 -0.093 0.000 1.050 32 S CB -0.448 62.694 63.200 -0.097 0.000 0.901 32 S HN 0.232 nan 8.310 nan 0.000 0.447 33 A N 2.602 125.408 122.820 -0.024 0.000 1.940 33 A HA -0.116 4.205 4.320 0.002 0.000 0.219 33 A C 2.239 179.832 177.584 0.014 0.000 1.176 33 A CA 1.651 53.688 52.037 -0.000 0.000 0.631 33 A CB -0.695 18.300 19.000 -0.008 0.000 0.814 33 A HN 0.664 nan 8.150 nan 0.000 0.446 34 N N -0.157 118.545 118.700 0.002 0.000 2.305 34 N HA -0.064 4.677 4.740 0.002 0.000 0.179 34 N C 1.778 177.312 175.510 0.040 0.000 1.019 34 N CA 1.562 54.623 53.050 0.019 0.000 0.869 34 N CB -0.367 38.121 38.487 0.002 0.000 1.000 34 N HN 0.654 nan 8.380 nan 0.000 0.431 35 I N 0.206 120.785 120.570 0.014 0.000 2.286 35 I HA -0.045 4.126 4.170 0.002 0.000 0.248 35 I C 2.156 178.344 176.117 0.119 0.000 1.115 35 I CA 1.208 62.522 61.300 0.024 0.000 1.392 35 I CB -0.813 37.143 38.000 -0.074 0.000 1.065 35 I HN -0.089 nan 8.210 nan 0.000 0.418 36 A N 0.590 123.483 122.820 0.122 0.000 2.019 36 A HA -0.060 4.261 4.320 0.002 0.000 0.219 36 A C 2.199 179.969 177.584 0.309 0.000 1.164 36 A CA 1.801 53.978 52.037 0.233 0.000 0.644 36 A CB -0.923 18.166 19.000 0.148 0.000 0.805 36 A HN 0.551 nan 8.150 nan 0.000 0.449 37 L N -0.215 121.142 121.223 0.224 0.000 2.007 37 L HA -0.014 4.327 4.340 0.002 0.000 0.205 37 L C 2.369 179.407 176.870 0.280 0.000 1.073 37 L CA 1.755 56.756 54.840 0.269 0.000 0.744 37 L CB -0.675 41.485 42.059 0.169 0.000 0.898 37 L HN 0.309 nan 8.230 nan 0.000 0.435 38 R N -1.317 119.292 120.500 0.182 0.000 2.127 38 R HA -0.208 4.134 4.340 0.002 0.000 0.238 38 R C 2.231 178.626 176.300 0.159 0.000 1.134 38 R CA 1.719 57.895 56.100 0.127 0.000 0.975 38 R CB -0.698 29.649 30.300 0.078 0.000 0.865 38 R HN 0.398 nan 8.270 nan 0.000 0.447 39 F N 0.130 120.144 119.950 0.106 0.000 2.113 39 F HA -0.207 4.322 4.527 0.002 0.000 0.297 39 F C 2.130 178.024 175.800 0.157 0.000 1.103 39 F CA 1.201 59.281 58.000 0.133 0.000 1.248 39 F CB -0.418 38.717 39.000 0.225 0.000 0.999 39 F HN 0.033 nan 8.300 nan 0.000 0.475 40 W N 1.125 122.404 121.300 -0.036 0.000 2.418 40 W HA -0.060 4.601 4.660 0.003 0.000 0.292 40 W C 1.646 178.136 176.519 -0.048 0.000 1.213 40 W CA 1.558 58.824 57.345 -0.132 0.000 1.283 40 W CB -0.563 28.860 29.460 -0.060 0.000 1.119 40 W HN 0.012 nan 8.180 nan 0.000 0.542 41 L N 1.290 122.276 121.223 -0.394 0.000 2.456 41 L HA -0.132 4.209 4.340 0.002 0.000 0.224 41 L C 2.192 178.887 176.870 -0.292 0.000 1.148 41 L CA 1.131 55.642 54.840 -0.548 0.000 0.825 41 L CB -0.691 41.238 42.059 -0.217 0.000 0.937 41 L HN -0.100 nan 8.230 nan 0.000 0.450 42 K N 0.583 120.853 120.400 -0.217 0.000 2.314 42 K HA 0.031 4.353 4.320 0.002 0.000 0.198 42 K C 1.672 178.168 176.600 -0.174 0.000 1.045 42 K CA 0.989 57.182 56.287 -0.156 0.000 0.988 42 K CB 0.114 32.539 32.500 -0.126 0.000 0.783 42 K HN 0.202 nan 8.250 nan 0.000 0.484 43 I N -0.661 119.753 120.570 -0.260 0.000 2.628 43 I HA -0.050 4.122 4.170 0.002 0.000 0.255 43 I C 1.709 177.695 176.117 -0.219 0.000 1.119 43 I CA 0.345 61.520 61.300 -0.208 0.000 1.448 43 I CB -0.140 37.736 38.000 -0.207 0.000 1.133 43 I HN 0.045 nan 8.210 nan 0.000 0.438 44 F N 1.996 121.657 119.950 -0.483 0.000 2.234 44 F HA -0.197 4.331 4.527 0.002 0.000 0.299 44 F C 2.395 178.007 175.800 -0.313 0.000 1.087 44 F CA 1.607 59.324 58.000 -0.471 0.000 1.340 44 F CB -0.090 38.359 39.000 -0.917 0.000 1.031 44 F HN 0.037 nan 8.300 nan 0.000 0.500 45 E N -0.151 119.830 120.200 -0.365 0.000 2.072 45 E HA -0.154 4.198 4.350 0.002 0.000 0.191 45 E C 2.116 178.548 176.600 -0.279 0.000 0.985 45 E CA 1.631 57.848 56.400 -0.305 0.000 0.801 45 E CB -0.091 29.518 29.700 -0.151 0.000 0.750 45 E HN 0.348 nan 8.360 nan 0.000 0.452 46 V N 0.335 120.125 119.914 -0.206 0.000 2.379 46 V HA 0.033 4.155 4.120 0.002 0.000 0.243 46 V C 0.997 176.977 176.094 -0.190 0.000 1.035 46 V CA 1.322 63.529 62.300 -0.155 0.000 1.035 46 V CB 0.371 32.151 31.823 -0.071 0.000 0.673 46 V HN 0.333 nan 8.190 nan 0.000 0.457 47 A N -0.581 122.117 122.820 -0.203 0.000 3.082 47 A HA 0.608 4.929 4.320 0.002 0.000 0.328 47 A C -1.960 175.491 177.584 -0.221 0.000 1.089 47 A CA -0.841 51.087 52.037 -0.181 0.000 0.802 47 A CB 0.657 19.584 19.000 -0.120 0.000 1.138 47 A HN 0.266 nan 8.150 nan 0.000 0.474 48 P HA -0.226 nan 4.420 nan 0.000 0.216 48 P C 1.975 179.190 177.300 -0.142 0.000 1.150 48 P CA 2.127 64.892 63.100 -0.559 0.000 0.843 48 P CB 0.246 31.541 31.700 -0.675 0.000 0.787 49 S N -0.448 115.205 115.700 -0.078 0.000 2.400 49 S HA -0.199 4.273 4.470 0.002 0.000 0.232 49 S C 2.061 176.719 174.600 0.098 0.000 1.025 49 S CA 1.259 59.469 58.200 0.018 0.000 0.993 49 S CB -1.396 61.807 63.200 0.006 0.000 0.808 49 S HN 0.128 nan 8.310 nan 0.000 0.478 50 A N 1.673 124.562 122.820 0.116 0.000 1.908 50 A HA -0.000 4.321 4.320 0.002 0.000 0.218 50 A C 2.118 179.862 177.584 0.267 0.000 1.181 50 A CA 1.743 53.906 52.037 0.210 0.000 0.627 50 A CB -1.064 18.047 19.000 0.184 0.000 0.818 50 A HN 0.602 nan 8.150 nan 0.000 0.445 51 S N 0.120 115.998 115.700 0.296 0.000 2.871 51 S HA 0.154 4.625 4.470 0.002 0.000 0.254 51 S C 0.856 175.658 174.600 0.335 0.000 1.088 51 S CA -0.012 58.456 58.200 0.446 0.000 1.166 51 S CB -0.071 63.524 63.200 0.657 0.000 0.826 51 S HN 0.650 nan 8.310 nan 0.000 0.471 52 Q N 0.062 120.000 119.800 0.231 0.000 2.317 52 Q HA 0.296 4.637 4.340 0.002 0.000 0.220 52 Q C 1.445 177.514 176.000 0.115 0.000 0.873 52 Q CA 0.162 56.046 55.803 0.134 0.000 0.936 52 Q CB 0.075 28.859 28.738 0.076 0.000 1.105 52 Q HN 0.592 nan 8.270 nan 0.000 0.520 53 M N -0.583 119.080 119.600 0.106 0.000 2.558 53 M HA 0.051 4.532 4.480 0.002 0.000 0.255 53 M C 0.522 176.599 176.300 -0.372 0.000 1.113 53 M CA 1.085 56.312 55.300 -0.121 0.000 1.097 53 M CB 0.175 32.614 32.600 -0.269 0.000 1.426 53 M HN 0.106 nan 8.290 nan 0.000 0.488 54 F N -0.552 119.370 119.950 -0.047 0.000 2.446 54 F HA 0.348 4.876 4.527 0.002 0.000 0.234 54 F C 1.005 176.797 175.800 -0.013 0.000 1.067 54 F CA -0.071 57.885 58.000 -0.073 0.000 0.986 54 F CB -0.327 38.599 39.000 -0.123 0.000 1.145 54 F HN -0.085 nan 8.300 nan 0.000 0.661 55 S N -1.713 114.111 115.700 0.206 0.000 2.614 55 S HA 0.290 4.761 4.470 0.002 0.000 0.280 55 S C -1.082 173.599 174.600 0.135 0.000 1.111 55 S CA -1.056 57.229 58.200 0.141 0.000 0.847 55 S CB -0.230 63.045 63.200 0.124 0.000 1.079 55 S HN 0.063 nan 8.310 nan 0.000 0.452 56 F N 2.536 122.528 119.950 0.070 0.000 2.724 56 F HA 0.141 4.669 4.527 0.002 0.000 0.313 56 F C 0.854 176.658 175.800 0.006 0.000 1.177 56 F CA 0.229 58.258 58.000 0.048 0.000 1.352 56 F CB 0.440 39.465 39.000 0.042 0.000 1.074 56 F HN 0.426 nan 8.300 nan 0.000 0.629 57 L N 2.292 123.739 121.223 0.372 0.000 2.356 57 L HA 0.400 4.741 4.340 0.002 0.000 0.282 57 L C -0.906 176.004 176.870 0.066 0.000 1.132 57 L CA -0.266 54.660 54.840 0.145 0.000 0.923 57 L CB -0.658 41.489 42.059 0.147 0.000 1.278 57 L HN 0.493 nan 8.230 nan 0.000 0.436 58 R N 2.723 123.240 120.500 0.029 0.000 2.625 58 R HA 0.424 4.766 4.340 0.002 0.000 0.286 58 R C 0.167 176.463 176.300 -0.007 0.000 1.406 58 R CA -0.244 55.860 56.100 0.007 0.000 1.052 58 R CB 1.047 31.354 30.300 0.011 0.000 1.203 58 R HN 0.577 nan 8.270 nan 0.000 0.502 59 N N -0.117 118.575 118.700 -0.015 0.000 3.174 59 N HA 0.067 4.808 4.740 0.002 0.000 0.286 59 N C 0.332 175.834 175.510 -0.013 0.000 1.151 59 N CA 0.191 53.230 53.050 -0.017 0.000 1.386 59 N CB 0.336 38.806 38.487 -0.029 0.000 0.951 59 N HN 0.188 nan 8.380 nan 0.000 1.170 60 S N 0.361 116.052 115.700 -0.015 0.000 2.548 60 S HA 0.192 4.663 4.470 0.002 0.000 0.215 60 S C -0.853 173.742 174.600 -0.008 0.000 0.976 60 S CA 0.199 58.392 58.200 -0.011 0.000 0.908 60 S CB 0.203 63.397 63.200 -0.011 0.000 0.781 60 S HN 0.540 nan 8.310 nan 0.000 0.519 61 D N 0.361 120.756 120.400 -0.008 0.000 3.035 61 D HA -0.107 4.534 4.640 0.002 0.000 0.221 61 D C -1.261 175.037 176.300 -0.003 0.000 1.005 61 D CA 0.451 54.447 54.000 -0.007 0.000 0.906 61 D CB -1.334 39.461 40.800 -0.007 0.000 0.940 61 D HN 0.264 nan 8.370 nan 0.000 0.422 62 V N -1.061 118.853 119.914 0.001 0.000 2.915 62 V HA 0.460 4.581 4.120 0.002 0.000 0.282 62 V C -2.236 173.872 176.094 0.022 0.000 1.445 62 V CA -1.508 60.797 62.300 0.010 0.000 0.953 62 V CB 1.740 33.570 31.823 0.012 0.000 1.140 62 V HN -0.109 nan 8.190 nan 0.000 0.440 63 P HA -0.036 nan 4.420 nan 0.000 0.249 63 P C 1.390 178.733 177.300 0.073 0.000 1.227 63 P CA 0.408 63.551 63.100 0.071 0.000 0.753 63 P CB 0.065 31.811 31.700 0.078 0.000 0.966 64 L N 0.735 121.992 121.223 0.057 0.000 2.042 64 L HA -0.110 4.232 4.340 0.002 0.000 0.210 64 L C 0.712 177.645 176.870 0.106 0.000 1.076 64 L CA 1.820 56.709 54.840 0.082 0.000 0.749 64 L CB -1.257 40.834 42.059 0.054 0.000 0.893 64 L HN 0.074 nan 8.230 nan 0.000 0.432 65 E N -0.982 119.216 120.200 -0.004 0.000 2.285 65 E HA -0.218 4.133 4.350 0.002 0.000 0.229 65 E C 0.460 176.897 176.600 -0.273 0.000 1.206 65 E CA 0.682 56.982 56.400 -0.167 0.000 0.696 65 E CB -1.669 27.861 29.700 -0.283 0.000 1.207 65 E HN 0.562 nan 8.360 nan 0.000 0.407 66 K N 0.683 121.001 120.400 -0.137 0.000 2.551 66 K HA 0.004 4.325 4.320 0.002 0.000 0.192 66 K C 0.531 177.052 176.600 -0.130 0.000 1.027 66 K CA 0.378 56.594 56.287 -0.119 0.000 1.059 66 K CB -0.249 32.218 32.500 -0.055 0.000 0.831 66 K HN 0.440 nan 8.250 nan 0.000 0.508 67 N N 1.763 120.364 118.700 -0.165 0.000 2.225 67 N HA -0.086 4.656 4.740 0.002 0.000 0.257 67 N C -2.011 173.423 175.510 -0.127 0.000 1.252 67 N CA -0.745 52.225 53.050 -0.134 0.000 0.833 67 N CB 0.752 39.149 38.487 -0.149 0.000 1.068 67 N HN -0.164 nan 8.380 nan 0.000 0.468 68 P HA -0.071 nan 4.420 nan 0.000 0.233 68 P C 0.101 177.402 177.300 0.000 0.000 1.167 68 P CA 1.130 64.212 63.100 -0.030 0.000 0.770 68 P CB 0.051 31.747 31.700 -0.007 0.000 0.837 69 K N -1.057 119.350 120.400 0.012 0.000 2.444 69 K HA 0.134 4.455 4.320 0.002 0.000 0.193 69 K C 1.232 177.910 176.600 0.130 0.000 1.024 69 K CA 0.470 56.813 56.287 0.094 0.000 1.077 69 K CB -0.301 32.273 32.500 0.123 0.000 0.833 69 K HN 0.177 nan 8.250 nan 0.000 0.517 70 L N 0.486 121.673 121.223 -0.061 0.000 2.433 70 L HA 0.136 4.477 4.340 0.002 0.000 0.200 70 L C 1.941 178.789 176.870 -0.037 0.000 1.059 70 L CA 0.152 54.845 54.840 -0.245 0.000 0.835 70 L CB -0.002 41.706 42.059 -0.584 0.000 1.076 70 L HN 0.043 nan 8.230 nan 0.000 0.481 71 K N -0.280 120.098 120.400 -0.037 0.000 2.209 71 K HA -0.091 4.231 4.320 0.002 0.000 0.204 71 K C 1.838 178.497 176.600 0.097 0.000 1.048 71 K CA 1.492 57.798 56.287 0.031 0.000 0.940 71 K CB -0.083 32.419 32.500 0.003 0.000 0.729 71 K HN 0.245 nan 8.250 nan 0.000 0.451 72 T N -0.304 114.314 114.554 0.107 0.000 2.939 72 T HA -0.091 4.260 4.350 0.002 0.000 0.254 72 T C 1.632 176.431 174.700 0.165 0.000 1.041 72 T CA 0.626 62.800 62.100 0.123 0.000 1.142 72 T CB -0.140 68.791 68.868 0.104 0.000 0.874 72 T HN 0.317 nan 8.240 nan 0.000 0.452 73 H N 1.585 120.736 119.070 0.134 0.000 2.423 73 H HA 0.123 4.680 4.556 0.002 0.000 0.297 73 H C 2.228 177.690 175.328 0.222 0.000 1.075 73 H CA 1.498 57.663 56.048 0.195 0.000 1.342 73 H CB -0.234 29.707 29.762 0.298 0.000 1.395 73 H HN 0.326 nan 8.280 nan 0.000 0.530 74 A N 1.272 124.305 122.820 0.356 0.000 1.902 74 A HA -0.137 4.184 4.320 0.002 0.000 0.217 74 A C 2.543 180.266 177.584 0.231 0.000 1.181 74 A CA 1.553 53.814 52.037 0.374 0.000 0.623 74 A CB -0.481 18.743 19.000 0.373 0.000 0.818 74 A HN 0.341 nan 8.150 nan 0.000 0.443 75 M N -0.152 119.568 119.600 0.199 0.000 2.296 75 M HA -0.051 4.430 4.480 0.002 0.000 0.265 75 M C 2.228 178.605 176.300 0.127 0.000 1.064 75 M CA 1.296 56.717 55.300 0.202 0.000 1.109 75 M CB -1.263 31.451 32.600 0.191 0.000 1.396 75 M HN 0.421 nan 8.290 nan 0.000 0.430 76 S N 0.303 116.033 115.700 0.051 0.000 2.357 76 S HA -0.065 4.407 4.470 0.002 0.000 0.221 76 S C 2.102 176.675 174.600 -0.044 0.000 1.031 76 S CA 0.919 59.110 58.200 -0.014 0.000 0.982 76 S CB -0.212 62.931 63.200 -0.094 0.000 0.853 76 S HN 0.244 nan 8.310 nan 0.000 0.458 77 V N 1.166 121.039 119.914 -0.070 0.000 2.231 77 V HA -0.235 3.887 4.120 0.002 0.000 0.250 77 V C 1.970 177.998 176.094 -0.110 0.000 1.058 77 V CA 2.031 64.313 62.300 -0.029 0.000 1.022 77 V CB -0.756 31.107 31.823 0.067 0.000 0.640 77 V HN 0.381 nan 8.190 nan 0.000 0.445 78 F N -0.477 119.345 119.950 -0.214 0.000 2.149 78 F HA -0.056 4.472 4.527 0.002 0.000 0.294 78 F C 2.267 177.710 175.800 -0.594 0.000 1.095 78 F CA 1.339 59.058 58.000 -0.470 0.000 1.276 78 F CB -0.520 38.015 39.000 -0.775 0.000 1.023 78 F HN -0.125 nan 8.300 nan 0.000 0.480 79 V N -0.072 119.720 119.914 -0.203 0.000 2.343 79 V HA -0.326 3.795 4.120 0.002 0.000 0.247 79 V C 2.299 178.363 176.094 -0.051 0.000 1.051 79 V CA 1.751 63.998 62.300 -0.088 0.000 1.036 79 V CB -0.551 31.345 31.823 0.121 0.000 0.654 79 V HN 0.300 nan 8.190 nan 0.000 0.451 80 M N -0.710 118.871 119.600 -0.032 0.000 2.549 80 M HA -0.112 4.369 4.480 0.002 0.000 0.260 80 M C 1.880 178.153 176.300 -0.045 0.000 1.076 80 M CA 1.301 56.583 55.300 -0.030 0.000 1.090 80 M CB -0.382 32.202 32.600 -0.026 0.000 1.418 80 M HN 0.376 nan 8.290 nan 0.000 0.486 81 T N -1.091 113.443 114.554 -0.033 0.000 3.039 81 T HA -0.020 4.331 4.350 0.002 0.000 0.250 81 T C 1.765 176.427 174.700 -0.062 0.000 1.052 81 T CA 0.480 62.591 62.100 0.019 0.000 1.125 81 T CB -0.052 68.933 68.868 0.196 0.000 0.908 81 T HN 0.430 nan 8.240 nan 0.000 0.473 82 C N 1.894 121.119 119.300 -0.125 0.000 2.440 82 C HA 0.003 4.464 4.460 0.002 0.000 0.278 82 C C 2.635 177.555 174.990 -0.115 0.000 1.295 82 C CA 0.568 59.466 59.018 -0.201 0.000 1.738 82 C CB -0.796 26.816 27.740 -0.213 0.000 1.987 82 C HN 0.621 nan 8.230 nan 0.000 0.492 83 E N 0.892 121.048 120.200 -0.073 0.000 2.208 83 E HA -0.069 4.282 4.350 0.002 0.000 0.193 83 E C 2.288 178.836 176.600 -0.086 0.000 0.988 83 E CA 0.955 57.323 56.400 -0.054 0.000 0.828 83 E CB -0.160 29.524 29.700 -0.027 0.000 0.763 83 E HN 0.676 nan 8.360 nan 0.000 0.478 84 A N 1.827 124.577 122.820 -0.116 0.000 1.858 84 A HA -0.140 4.181 4.320 0.002 0.000 0.216 84 A C 2.443 179.848 177.584 -0.298 0.000 1.190 84 A CA 1.760 53.694 52.037 -0.171 0.000 0.617 84 A CB -0.740 18.174 19.000 -0.145 0.000 0.827 84 A HN 0.294 nan 8.150 nan 0.000 0.443 85 A N -0.239 122.383 122.820 -0.330 0.000 1.902 85 A HA 0.145 4.467 4.320 0.002 0.000 0.217 85 A C 2.508 179.933 177.584 -0.265 0.000 1.181 85 A CA 2.218 53.967 52.037 -0.480 0.000 0.623 85 A CB -1.063 17.800 19.000 -0.228 0.000 0.818 85 A HN 1.132 nan 8.150 nan 0.000 0.443 86 A N -0.875 121.864 122.820 -0.136 0.000 1.972 86 A HA -0.209 4.112 4.320 0.002 0.000 0.219 86 A C 2.120 179.661 177.584 -0.072 0.000 1.169 86 A CA 1.705 53.708 52.037 -0.056 0.000 0.635 86 A CB -0.490 18.488 19.000 -0.036 0.000 0.810 86 A HN 0.675 nan 8.150 nan 0.000 0.446 87 Q N -0.612 119.114 119.800 -0.122 0.000 2.083 87 Q HA 0.011 4.352 4.340 0.002 0.000 0.198 87 Q C 2.057 177.967 176.000 -0.150 0.000 0.969 87 Q CA 1.148 56.881 55.803 -0.116 0.000 0.838 87 Q CB -0.255 28.414 28.738 -0.115 0.000 0.900 87 Q HN 0.669 nan 8.270 nan 0.000 0.436 88 L N 0.684 121.740 121.223 -0.278 0.000 2.079 88 L HA -0.233 4.108 4.340 0.002 0.000 0.210 88 L C 2.587 179.374 176.870 -0.138 0.000 1.081 88 L CA 1.589 56.228 54.840 -0.335 0.000 0.752 88 L CB -0.420 41.183 42.059 -0.759 0.000 0.896 88 L HN 0.244 nan 8.230 nan 0.000 0.433 89 R N 0.569 121.057 120.500 -0.020 0.000 2.066 89 R HA -0.193 4.148 4.340 0.002 0.000 0.232 89 R C 2.162 178.479 176.300 0.028 0.000 1.131 89 R CA 1.674 57.837 56.100 0.105 0.000 0.955 89 R CB -0.504 29.904 30.300 0.180 0.000 0.851 89 R HN 0.133 nan 8.270 nan 0.000 0.432 90 K N -0.078 120.322 120.400 -0.000 0.000 2.007 90 K HA 0.031 4.352 4.320 0.002 0.000 0.206 90 K C 1.998 178.591 176.600 -0.013 0.000 1.047 90 K CA 1.531 57.814 56.287 -0.007 0.000 0.937 90 K CB -0.151 32.342 32.500 -0.012 0.000 0.718 90 K HN 0.313 nan 8.250 nan 0.000 0.438 91 A N -1.003 121.801 122.820 -0.027 0.000 1.973 91 A HA 0.290 4.611 4.320 0.002 0.000 0.210 91 A C 1.488 179.057 177.584 -0.026 0.000 1.200 91 A CA 0.954 52.975 52.037 -0.025 0.000 0.707 91 A CB 0.140 19.121 19.000 -0.032 0.000 0.862 91 A HN 0.532 nan 8.150 nan 0.000 0.461 92 G N -0.772 108.001 108.800 -0.045 0.000 2.168 92 G HA2 -0.156 3.805 3.960 0.002 0.000 0.197 92 G HA3 -0.156 3.805 3.960 0.002 0.000 0.197 92 G C 0.023 174.884 174.900 -0.065 0.000 0.997 92 G CA 0.559 45.632 45.100 -0.046 0.000 0.658 92 G HN 1.237 nan 8.290 nan 0.000 0.513 93 K N -1.202 119.153 120.400 -0.075 0.000 2.575 93 K HA 0.680 5.001 4.320 0.002 0.000 0.279 93 K C -0.999 175.567 176.600 -0.057 0.000 0.969 93 K CA -1.013 55.255 56.287 -0.031 0.000 0.868 93 K CB 1.629 34.134 32.500 0.008 0.000 1.457 93 K HN 0.288 nan 8.250 nan 0.000 0.426 94 V N 2.292 122.193 119.914 -0.021 0.000 2.427 94 V HA 0.217 4.339 4.120 0.002 0.000 0.268 94 V C -0.034 176.040 176.094 -0.035 0.000 1.046 94 V CA -0.014 62.260 62.300 -0.044 0.000 0.970 94 V CB 0.647 32.451 31.823 -0.032 0.000 1.001 94 V HN 0.900 nan 8.190 nan 0.000 0.476 95 T N 2.126 116.656 114.554 -0.040 0.000 3.444 95 T HA 0.451 4.802 4.350 0.002 0.000 0.265 95 T C -0.242 174.441 174.700 -0.027 0.000 1.537 95 T CA -0.486 61.597 62.100 -0.029 0.000 1.530 95 T CB 0.174 69.027 68.868 -0.025 0.000 0.958 95 T HN 0.205 nan 8.240 nan 0.000 0.684 96 V N 1.766 121.662 119.914 -0.029 0.000 3.185 96 V HA 0.361 4.482 4.120 0.002 0.000 0.305 96 V C 1.044 177.130 176.094 -0.013 0.000 1.090 96 V CA -1.197 61.090 62.300 -0.022 0.000 1.107 96 V CB 0.279 32.087 31.823 -0.025 0.000 1.061 96 V HN 0.585 nan 8.190 nan 0.000 0.480 97 R N 1.369 121.866 120.500 -0.006 0.000 2.697 97 R HA -0.029 4.312 4.340 0.002 0.000 0.265 97 R C 1.032 177.333 176.300 0.001 0.000 1.009 97 R CA 0.215 56.314 56.100 -0.001 0.000 1.099 97 R CB -0.433 29.869 30.300 0.004 0.000 0.965 97 R HN 0.900 nan 8.270 nan 0.000 0.428 98 D N 0.663 121.064 120.400 0.002 0.000 2.117 98 D HA -0.169 4.472 4.640 0.002 0.000 0.197 98 D C 1.554 177.859 176.300 0.010 0.000 0.987 98 D CA 2.330 56.333 54.000 0.004 0.000 0.829 98 D CB 0.210 41.012 40.800 0.003 0.000 0.961 98 D HN 0.723 nan 8.370 nan 0.000 0.460 99 T N -2.956 111.605 114.554 0.012 0.000 2.684 99 T HA -0.182 4.169 4.350 0.002 0.000 0.267 99 T C 2.050 176.763 174.700 0.023 0.000 1.036 99 T CA 2.141 64.251 62.100 0.017 0.000 1.148 99 T CB -1.065 67.813 68.868 0.016 0.000 0.863 99 T HN 0.006 nan 8.240 nan 0.000 0.436 100 T N 1.939 116.505 114.554 0.021 0.000 2.737 100 T HA 0.204 4.555 4.350 0.002 0.000 0.265 100 T C 1.916 176.635 174.700 0.032 0.000 1.038 100 T CA 1.200 63.317 62.100 0.027 0.000 1.144 100 T CB -0.405 68.476 68.868 0.021 0.000 0.866 100 T HN 0.289 nan 8.240 nan 0.000 0.434 101 L N 0.232 121.467 121.223 0.020 0.000 2.217 101 L HA 0.053 4.394 4.340 0.002 0.000 0.211 101 L C 2.575 179.464 176.870 0.032 0.000 1.107 101 L CA 0.946 55.797 54.840 0.019 0.000 0.783 101 L CB -0.297 41.761 42.059 -0.003 0.000 0.919 101 L HN 0.172 nan 8.230 nan 0.000 0.442 102 K N 0.242 120.660 120.400 0.029 0.000 2.057 102 K HA -0.213 4.108 4.320 0.002 0.000 0.206 102 K C 2.245 178.873 176.600 0.048 0.000 1.050 102 K CA 1.050 57.356 56.287 0.033 0.000 0.935 102 K CB 0.063 32.578 32.500 0.023 0.000 0.715 102 K HN -0.039 nan 8.250 nan 0.000 0.439 103 R N 0.940 121.470 120.500 0.049 0.000 2.070 103 R HA -0.065 4.276 4.340 0.002 0.000 0.233 103 R C 1.934 178.290 176.300 0.093 0.000 1.137 103 R CA 1.641 57.776 56.100 0.059 0.000 0.945 103 R CB -0.735 29.595 30.300 0.050 0.000 0.845 103 R HN 0.191 nan 8.270 nan 0.000 0.430 104 L N -0.356 120.943 121.223 0.126 0.000 2.083 104 L HA -0.056 4.285 4.340 0.002 0.000 0.209 104 L C 2.461 179.525 176.870 0.322 0.000 1.083 104 L CA 1.456 56.443 54.840 0.245 0.000 0.752 104 L CB -1.060 41.121 42.059 0.202 0.000 0.899 104 L HN 0.529 nan 8.230 nan 0.000 0.433 105 G N -0.043 108.865 108.800 0.180 0.000 2.513 105 G HA2 -0.325 3.636 3.960 0.002 0.000 0.219 105 G HA3 -0.325 3.636 3.960 0.002 0.000 0.219 105 G C 1.680 176.674 174.900 0.156 0.000 1.160 105 G CA 1.002 46.194 45.100 0.155 0.000 0.767 105 G HN 0.499 nan 8.290 nan 0.000 0.571 106 A N -0.770 122.116 122.820 0.111 0.000 2.072 106 A HA 0.200 4.521 4.320 0.002 0.000 0.216 106 A C 2.452 180.080 177.584 0.073 0.000 1.156 106 A CA 2.084 54.165 52.037 0.074 0.000 0.701 106 A CB -0.375 18.654 19.000 0.049 0.000 0.816 106 A HN 0.304 nan 8.150 nan 0.000 0.458 107 T N -0.808 113.794 114.554 0.079 0.000 2.770 107 T HA -0.051 4.300 4.350 0.002 0.000 0.258 107 T C 1.752 176.451 174.700 -0.002 0.000 1.039 107 T CA 1.774 63.890 62.100 0.026 0.000 1.143 107 T CB -0.378 68.403 68.868 -0.144 0.000 0.866 107 T HN 0.690 nan 8.240 nan 0.000 0.428 108 H N 0.406 119.550 119.070 0.123 0.000 2.421 108 H HA 0.077 4.634 4.556 0.002 0.000 0.298 108 H C 1.943 177.319 175.328 0.079 0.000 1.087 108 H CA 0.860 56.966 56.048 0.095 0.000 1.330 108 H CB -0.211 29.635 29.762 0.140 0.000 1.388 108 H HN 0.093 nan 8.280 nan 0.000 0.526 109 L N 0.859 122.177 121.223 0.158 0.000 2.023 109 L HA -0.087 4.254 4.340 0.002 0.000 0.205 109 L C 2.197 179.081 176.870 0.024 0.000 1.073 109 L CA 1.726 56.620 54.840 0.090 0.000 0.745 109 L CB -0.424 41.682 42.059 0.079 0.000 0.900 109 L HN 0.029 nan 8.230 nan 0.000 0.435 110 K N -1.175 119.222 120.400 -0.004 0.000 2.113 110 K HA -0.237 4.084 4.320 0.002 0.000 0.208 110 K C 1.558 178.006 176.600 -0.252 0.000 1.047 110 K CA 1.945 58.151 56.287 -0.135 0.000 0.928 110 K CB -0.230 32.158 32.500 -0.186 0.000 0.716 110 K HN 0.424 nan 8.250 nan 0.000 0.446 111 Y N -0.646 119.572 120.300 -0.137 0.000 2.468 111 Y HA 0.171 4.722 4.550 0.002 0.000 0.268 111 Y C 1.228 177.010 175.900 -0.196 0.000 1.177 111 Y CA 0.431 58.419 58.100 -0.186 0.000 1.265 111 Y CB 0.874 39.168 38.460 -0.276 0.000 1.103 111 Y HN 0.302 nan 8.280 nan 0.000 0.522 112 G N 0.054 108.829 108.800 -0.041 0.000 2.136 112 G HA2 -0.265 3.697 3.960 0.002 0.000 0.242 112 G HA3 -0.265 3.697 3.960 0.002 0.000 0.242 112 G C -0.169 174.612 174.900 -0.198 0.000 0.989 112 G CA 0.104 45.156 45.100 -0.079 0.000 0.682 112 G HN 0.091 nan 8.290 nan 0.000 0.522 113 V N 1.466 121.258 119.914 -0.203 0.000 2.400 113 V HA 0.496 4.617 4.120 0.002 0.000 0.263 113 V C 1.513 177.556 176.094 -0.084 0.000 1.026 113 V CA 0.565 62.633 62.300 -0.387 0.000 1.077 113 V CB 0.278 31.948 31.823 -0.255 0.000 1.054 113 V HN 0.680 nan 8.190 nan 0.000 0.477 114 G N 2.814 111.729 108.800 0.191 0.000 2.537 114 G HA2 0.264 4.225 3.960 0.002 0.000 0.297 114 G HA3 0.264 4.225 3.960 0.002 0.000 0.297 114 G C 0.509 175.644 174.900 0.391 0.000 1.310 114 G CA -0.340 44.976 45.100 0.360 0.000 1.027 114 G HN 0.563 nan 8.290 nan 0.000 0.505 115 D N -0.114 120.465 120.400 0.298 0.000 2.133 115 D HA -0.164 4.477 4.640 0.002 0.000 0.192 115 D C 2.678 179.101 176.300 0.205 0.000 1.001 115 D CA 1.883 56.046 54.000 0.272 0.000 0.844 115 D CB -0.263 40.625 40.800 0.147 0.000 0.944 115 D HN 0.364 nan 8.370 nan 0.000 0.447 116 A N -0.312 122.543 122.820 0.058 0.000 2.015 116 A HA -0.183 4.138 4.320 0.002 0.000 0.219 116 A C 1.679 179.163 177.584 -0.167 0.000 1.163 116 A CA 1.493 53.473 52.037 -0.095 0.000 0.646 116 A CB -0.755 18.116 19.000 -0.214 0.000 0.806 116 A HN 0.369 nan 8.150 nan 0.000 0.448 117 H N -2.054 117.030 119.070 0.023 0.000 2.403 117 H HA 0.081 4.638 4.556 0.002 0.000 0.298 117 H C 1.511 176.845 175.328 0.010 0.000 1.059 117 H CA 1.552 57.580 56.048 -0.033 0.000 1.363 117 H CB -0.335 29.347 29.762 -0.132 0.000 1.410 117 H HN 0.549 nan 8.280 nan 0.000 0.528 118 F N 0.854 120.952 119.950 0.247 0.000 2.365 118 F HA -0.063 4.465 4.527 0.002 0.000 0.300 118 F C 1.815 177.792 175.800 0.295 0.000 1.090 118 F CA 0.969 59.133 58.000 0.274 0.000 1.408 118 F CB 0.228 39.338 39.000 0.183 0.000 1.060 118 F HN 0.234 nan 8.300 nan 0.000 0.534 119 E N -0.739 119.657 120.200 0.327 0.000 2.201 119 E HA -0.038 4.313 4.350 0.002 0.000 0.193 119 E C 2.105 178.798 176.600 0.154 0.000 0.957 119 E CA 0.536 57.069 56.400 0.222 0.000 0.858 119 E CB -0.051 29.736 29.700 0.145 0.000 0.816 119 E HN 0.111 nan 8.360 nan 0.000 0.475 120 V N 1.168 121.146 119.914 0.105 0.000 2.913 120 V HA -0.160 3.961 4.120 0.002 0.000 0.260 120 V C 2.096 178.248 176.094 0.097 0.000 1.098 120 V CA 0.979 63.336 62.300 0.095 0.000 1.121 120 V CB -0.280 31.547 31.823 0.006 0.000 0.714 120 V HN 0.114 nan 8.190 nan 0.000 0.487 121 V N -0.033 119.941 119.914 0.099 0.000 2.488 121 V HA -0.174 3.948 4.120 0.002 0.000 0.246 121 V C 2.413 178.459 176.094 -0.080 0.000 1.046 121 V CA 1.943 64.280 62.300 0.062 0.000 1.053 121 V CB -0.489 31.493 31.823 0.265 0.000 0.679 121 V HN 0.529 nan 8.190 nan 0.000 0.458 122 K N -0.610 119.659 120.400 -0.220 0.000 2.155 122 K HA -0.160 4.162 4.320 0.002 0.000 0.203 122 K C 2.120 178.612 176.600 -0.181 0.000 1.052 122 K CA 1.264 57.247 56.287 -0.506 0.000 0.948 122 K CB -0.160 32.074 32.500 -0.443 0.000 0.728 122 K HN 0.377 nan 8.250 nan 0.000 0.448 123 F N 1.330 121.206 119.950 -0.124 0.000 2.146 123 F HA -0.088 4.440 4.527 0.002 0.000 0.298 123 F C 1.969 177.727 175.800 -0.071 0.000 1.096 123 F CA 1.510 59.467 58.000 -0.071 0.000 1.275 123 F CB -0.429 38.537 39.000 -0.058 0.000 1.008 123 F HN 0.047 nan 8.300 nan 0.000 0.480 124 A N -0.034 122.658 122.820 -0.213 0.000 1.970 124 A HA -0.009 4.313 4.320 0.002 0.000 0.216 124 A C 2.116 179.690 177.584 -0.017 0.000 1.170 124 A CA 1.073 52.970 52.037 -0.234 0.000 0.645 124 A CB -1.075 17.776 19.000 -0.248 0.000 0.816 124 A HN 0.510 nan 8.150 nan 0.000 0.447 125 L N 0.088 121.355 121.223 0.072 0.000 1.943 125 L HA -0.187 4.154 4.340 0.002 0.000 0.215 125 L C 2.360 179.136 176.870 -0.157 0.000 1.074 125 L CA 2.032 56.883 54.840 0.018 0.000 0.759 125 L CB -0.466 41.343 42.059 -0.415 0.000 0.888 125 L HN 0.401 nan 8.230 nan 0.000 0.433 126 L N -0.159 120.926 121.223 -0.230 0.000 2.051 126 L HA -0.317 4.025 4.340 0.002 0.000 0.214 126 L C 2.495 179.220 176.870 -0.242 0.000 1.076 126 L CA 1.924 56.677 54.840 -0.146 0.000 0.758 126 L CB -1.020 41.028 42.059 -0.018 0.000 0.890 126 L HN 0.595 nan 8.230 nan 0.000 0.433 127 D N -0.701 119.499 120.400 -0.333 0.000 2.117 127 D HA -0.152 4.489 4.640 0.002 0.000 0.198 127 D C 1.880 178.007 176.300 -0.287 0.000 0.982 127 D CA 1.673 55.438 54.000 -0.392 0.000 0.828 127 D CB 0.292 40.789 40.800 -0.505 0.000 0.967 127 D HN 0.282 nan 8.370 nan 0.000 0.464 128 T N 0.669 115.148 114.554 -0.125 0.000 2.904 128 T HA -0.011 4.341 4.350 0.002 0.000 0.267 128 T C 2.088 176.734 174.700 -0.091 0.000 1.059 128 T CA 0.473 62.559 62.100 -0.023 0.000 1.137 128 T CB 0.100 69.099 68.868 0.219 0.000 0.879 128 T HN 0.217 nan 8.240 nan 0.000 0.467 129 I N 0.838 121.335 120.570 -0.122 0.000 2.193 129 I HA -0.088 4.083 4.170 0.002 0.000 0.240 129 I C 2.554 178.475 176.117 -0.327 0.000 1.084 129 I CA 1.097 62.317 61.300 -0.133 0.000 1.365 129 I CB -0.412 37.528 38.000 -0.101 0.000 1.064 129 I HN 0.089 nan 8.210 nan 0.000 0.410 130 K N 1.035 120.938 120.400 -0.829 0.000 2.059 130 K HA -0.307 4.014 4.320 0.002 0.000 0.212 130 K C 2.144 178.339 176.600 -0.676 0.000 1.050 130 K CA 2.219 57.679 56.287 -1.378 0.000 0.927 130 K CB -0.041 31.542 32.500 -1.529 0.000 0.714 130 K HN 0.129 nan 8.250 nan 0.000 0.447 131 E N 0.414 120.356 120.200 -0.429 0.000 2.047 131 E HA -0.141 4.210 4.350 0.002 0.000 0.191 131 E C 1.857 178.360 176.600 -0.161 0.000 0.987 131 E CA 1.377 57.627 56.400 -0.251 0.000 0.799 131 E CB 0.091 29.677 29.700 -0.190 0.000 0.752 131 E HN 0.257 nan 8.360 nan 0.000 0.449 132 E N 0.077 120.196 120.200 -0.136 0.000 2.107 132 E HA -0.029 4.322 4.350 0.002 0.000 0.191 132 E C 0.845 177.417 176.600 -0.046 0.000 0.982 132 E CA 0.683 57.035 56.400 -0.079 0.000 0.809 132 E CB -0.673 28.985 29.700 -0.071 0.000 0.756 132 E HN 0.285 nan 8.360 nan 0.000 0.459 133 V N 0.843 120.739 119.914 -0.030 0.000 2.881 133 V HA 0.241 4.362 4.120 0.002 0.000 0.303 133 V C -2.298 173.821 176.094 0.042 0.000 1.070 133 V CA -1.919 60.408 62.300 0.047 0.000 1.074 133 V CB 0.370 32.285 31.823 0.154 0.000 1.012 133 V HN -0.105 nan 8.190 nan 0.000 0.482 134 P HA 0.142 nan 4.420 nan 0.000 0.265 134 P C 0.674 178.036 177.300 0.103 0.000 1.193 134 P CA 0.462 63.599 63.100 0.062 0.000 0.765 134 P CB 0.986 32.720 31.700 0.056 0.000 0.823 135 A N 3.235 126.104 122.820 0.080 0.000 2.139 135 A HA -0.225 4.096 4.320 0.002 0.000 0.221 135 A C 1.460 179.144 177.584 0.166 0.000 1.159 135 A CA 2.058 54.169 52.037 0.124 0.000 0.662 135 A CB -1.111 17.937 19.000 0.080 0.000 0.796 135 A HN 0.657 nan 8.150 nan 0.000 0.463 136 D N -0.899 119.576 120.400 0.124 0.000 2.305 136 D HA -0.055 4.587 4.640 0.002 0.000 0.206 136 D C 1.705 178.069 176.300 0.106 0.000 0.974 136 D CA 0.944 55.004 54.000 0.101 0.000 0.871 136 D CB -0.579 40.261 40.800 0.067 0.000 0.947 136 D HN 0.617 nan 8.370 nan 0.000 0.516 137 M N -2.143 117.540 119.600 0.137 0.000 2.514 137 M HA 0.159 4.641 4.480 0.002 0.000 0.258 137 M C 0.353 176.776 176.300 0.204 0.000 1.119 137 M CA -0.228 55.159 55.300 0.146 0.000 1.111 137 M CB 0.232 32.917 32.600 0.141 0.000 1.390 137 M HN 0.061 nan 8.290 nan 0.000 0.475 138 W N 3.788 125.125 121.300 0.061 0.000 2.322 138 W HA 0.504 5.165 4.660 0.002 0.000 0.307 138 W C -0.945 175.607 176.519 0.054 0.000 1.220 138 W CA -0.027 57.359 57.345 0.069 0.000 1.210 138 W CB 1.100 30.593 29.460 0.056 0.000 1.223 138 W HN 0.407 nan 8.180 nan 0.000 0.511 139 S N 4.853 120.177 115.700 -0.626 0.000 2.638 139 S HA 0.510 4.982 4.470 0.002 0.000 0.274 139 S C -2.343 171.749 174.600 -0.848 0.000 1.157 139 S CA -1.310 56.567 58.200 -0.539 0.000 0.826 139 S CB 2.426 65.490 63.200 -0.226 0.000 1.139 139 S HN 0.234 nan 8.310 nan 0.000 0.474 140 P HA -0.131 nan 4.420 nan 0.000 0.216 140 P C 1.737 178.871 177.300 -0.276 0.000 1.157 140 P CA 2.636 65.548 63.100 -0.313 0.000 0.880 140 P CB -0.337 31.278 31.700 -0.142 0.000 0.791 141 A N -1.006 121.682 122.820 -0.221 0.000 1.958 141 A HA -0.277 4.044 4.320 0.002 0.000 0.221 141 A C 2.265 179.743 177.584 -0.176 0.000 1.178 141 A CA 2.357 54.294 52.037 -0.167 0.000 0.642 141 A CB -1.528 17.385 19.000 -0.144 0.000 0.816 141 A HN 0.202 nan 8.150 nan 0.000 0.453 142 M N -1.389 118.057 119.600 -0.256 0.000 2.349 142 M HA -0.031 4.450 4.480 0.002 0.000 0.266 142 M C 2.070 178.340 176.300 -0.049 0.000 1.076 142 M CA 1.810 57.021 55.300 -0.148 0.000 1.126 142 M CB -0.068 32.443 32.600 -0.148 0.000 1.392 142 M HN 0.478 nan 8.290 nan 0.000 0.440 143 K N -0.507 119.702 120.400 -0.318 0.000 2.103 143 K HA -0.057 4.265 4.320 0.002 0.000 0.204 143 K C 1.591 178.257 176.600 0.109 0.000 1.052 143 K CA 1.642 57.892 56.287 -0.063 0.000 0.945 143 K CB 0.097 32.497 32.500 -0.167 0.000 0.722 143 K HN 0.245 nan 8.250 nan 0.000 0.443 144 S N 0.681 116.405 115.700 0.041 0.000 2.402 144 S HA -0.063 4.409 4.470 0.002 0.000 0.229 144 S C 2.000 176.694 174.600 0.157 0.000 1.021 144 S CA 0.913 59.166 58.200 0.088 0.000 0.974 144 S CB -0.093 63.124 63.200 0.029 0.000 0.800 144 S HN 0.494 nan 8.310 nan 0.000 0.484 145 A N 0.704 123.602 122.820 0.131 0.000 1.873 145 A HA -0.064 4.257 4.320 0.002 0.000 0.215 145 A C 1.837 179.585 177.584 0.275 0.000 1.186 145 A CA 1.026 53.159 52.037 0.159 0.000 0.616 145 A CB -0.941 18.035 19.000 -0.039 0.000 0.823 145 A HN 0.669 nan 8.150 nan 0.000 0.442 146 W N 0.151 121.545 121.300 0.156 0.000 2.476 146 W HA -0.026 4.636 4.660 0.002 0.000 0.281 146 W C 2.770 179.364 176.519 0.125 0.000 1.230 146 W CA 0.962 58.386 57.345 0.132 0.000 1.287 146 W CB -0.048 29.487 29.460 0.125 0.000 1.108 146 W HN 0.261 nan 8.180 nan 0.000 0.567 147 S N 0.231 116.147 115.700 0.360 0.000 2.343 147 S HA -0.201 4.270 4.470 0.002 0.000 0.219 147 S C 1.654 176.412 174.600 0.264 0.000 1.033 147 S CA 1.364 59.723 58.200 0.265 0.000 1.014 147 S CB -0.457 62.862 63.200 0.199 0.000 0.915 147 S HN 0.202 nan 8.310 nan 0.000 0.435 148 E N 1.485 121.833 120.200 0.246 0.000 2.049 148 E HA -0.172 4.179 4.350 0.002 0.000 0.198 148 E C 2.392 179.079 176.600 0.145 0.000 1.007 148 E CA 1.279 57.813 56.400 0.225 0.000 0.809 148 E CB -0.658 29.180 29.700 0.231 0.000 0.749 148 E HN 0.455 nan 8.360 nan 0.000 0.450 149 A N 0.810 123.658 122.820 0.047 0.000 1.859 149 A HA -0.255 4.067 4.320 0.002 0.000 0.217 149 A C 2.221 179.848 177.584 0.073 0.000 1.198 149 A CA 1.938 53.938 52.037 -0.062 0.000 0.629 149 A CB -1.209 17.767 19.000 -0.041 0.000 0.830 149 A HN 0.385 nan 8.150 nan 0.000 0.446 150 Y N 0.766 121.107 120.300 0.069 0.000 2.181 150 Y HA -0.223 4.328 4.550 0.002 0.000 0.288 150 Y C 1.983 177.895 175.900 0.019 0.000 1.146 150 Y CA 2.157 60.286 58.100 0.048 0.000 1.164 150 Y CB -0.333 38.177 38.460 0.083 0.000 0.982 150 Y HN 0.416 nan 8.280 nan 0.000 0.515 151 D N -1.333 119.179 120.400 0.186 0.000 2.117 151 D HA -0.157 4.484 4.640 0.002 0.000 0.197 151 D C 1.783 178.044 176.300 -0.064 0.000 0.987 151 D CA 1.818 55.866 54.000 0.081 0.000 0.829 151 D CB -0.226 40.656 40.800 0.137 0.000 0.961 151 D HN 0.443 nan 8.370 nan 0.000 0.460 152 H N -0.827 118.178 119.070 -0.108 0.000 2.470 152 H HA 0.082 4.639 4.556 0.002 0.000 0.289 152 H C 1.702 176.916 175.328 -0.190 0.000 1.033 152 H CA 0.382 56.347 56.048 -0.139 0.000 1.331 152 H CB -0.087 29.593 29.762 -0.138 0.000 1.414 152 H HN 0.033 nan 8.280 nan 0.000 0.545 153 L N -0.025 121.127 121.223 -0.119 0.000 1.994 153 L HA -0.141 4.201 4.340 0.002 0.000 0.208 153 L C 2.016 178.677 176.870 -0.348 0.000 1.071 153 L CA 1.320 56.028 54.840 -0.221 0.000 0.745 153 L CB -0.535 41.373 42.059 -0.253 0.000 0.892 153 L HN 0.091 nan 8.230 nan 0.000 0.431 154 V N -0.128 119.476 119.914 -0.517 0.000 2.515 154 V HA -0.216 3.905 4.120 0.002 0.000 0.250 154 V C 2.732 178.478 176.094 -0.580 0.000 1.058 154 V CA 1.351 63.181 62.300 -0.783 0.000 1.064 154 V CB -1.232 30.030 31.823 -0.935 0.000 0.675 154 V HN 0.590 nan 8.190 nan 0.000 0.461 155 A N 0.261 122.854 122.820 -0.379 0.000 1.902 155 A HA -0.124 4.197 4.320 0.002 0.000 0.217 155 A C 2.444 179.909 177.584 -0.198 0.000 1.181 155 A CA 2.012 53.889 52.037 -0.266 0.000 0.623 155 A CB -0.728 18.124 19.000 -0.245 0.000 0.818 155 A HN 0.559 nan 8.150 nan 0.000 0.443 156 A N -0.314 122.401 122.820 -0.175 0.000 1.933 156 A HA -0.049 4.273 4.320 0.002 0.000 0.218 156 A C 1.915 179.431 177.584 -0.114 0.000 1.175 156 A CA 1.804 53.769 52.037 -0.120 0.000 0.628 156 A CB -0.511 18.429 19.000 -0.100 0.000 0.814 156 A HN 0.417 nan 8.150 nan 0.000 0.444 157 I N 0.002 120.474 120.570 -0.163 0.000 2.233 157 I HA -0.141 4.030 4.170 0.002 0.000 0.243 157 I C 2.137 178.197 176.117 -0.094 0.000 1.093 157 I CA 1.257 62.483 61.300 -0.123 0.000 1.380 157 I CB -0.590 37.288 38.000 -0.203 0.000 1.067 157 I HN 0.196 nan 8.210 nan 0.000 0.413 158 K N 0.396 120.691 120.400 -0.175 0.000 2.360 158 K HA -0.159 4.162 4.320 0.002 0.000 0.201 158 K C 1.880 178.455 176.600 -0.040 0.000 1.046 158 K CA 0.967 57.203 56.287 -0.085 0.000 0.945 158 K CB -0.181 32.239 32.500 -0.133 0.000 0.750 158 K HN 0.519 nan 8.250 nan 0.000 0.464 159 Q N 0.138 119.905 119.800 -0.055 0.000 2.389 159 Q HA -0.034 4.307 4.340 0.002 0.000 0.204 159 Q C 1.064 177.056 176.000 -0.012 0.000 0.944 159 Q CA 0.420 56.203 55.803 -0.034 0.000 0.908 159 Q CB 0.412 29.122 28.738 -0.046 0.000 1.002 159 Q HN 0.153 nan 8.270 nan 0.000 0.493 160 E N -0.023 120.174 120.200 -0.005 0.000 2.502 160 E HA 0.028 4.380 4.350 0.002 0.000 0.194 160 E C 0.906 177.529 176.600 0.039 0.000 1.062 160 E CA 0.542 56.952 56.400 0.017 0.000 0.867 160 E CB 0.257 29.971 29.700 0.023 0.000 0.888 160 E HN 0.423 nan 8.360 nan 0.000 0.510 161 M N -0.456 119.169 119.600 0.041 0.000 2.313 161 M HA 0.146 4.628 4.480 0.002 0.000 0.273 161 M C -0.322 176.003 176.300 0.042 0.000 1.049 161 M CA 0.296 55.632 55.300 0.060 0.000 1.004 161 M CB 0.646 33.303 32.600 0.094 0.000 1.461 161 M HN -0.266 nan 8.290 nan 0.000 0.514 162 K N -0.474 119.942 120.400 0.026 0.000 2.551 162 K HA 0.514 4.835 4.320 0.002 0.000 0.269 162 K C -2.666 173.941 176.600 0.012 0.000 0.949 162 K CA -1.529 54.769 56.287 0.019 0.000 0.849 162 K CB 1.352 33.861 32.500 0.015 0.000 1.411 162 K HN -0.261 nan 8.250 nan 0.000 0.432 163 P HA -0.085 nan 4.420 nan 0.000 0.275 163 P C -0.549 176.753 177.300 0.003 0.000 1.262 163 P CA -0.208 62.896 63.100 0.006 0.000 0.834 163 P CB 0.193 31.895 31.700 0.005 0.000 1.098 164 A N 0.048 122.869 122.820 0.002 0.000 2.582 164 A HA -0.012 4.309 4.320 0.002 0.000 0.248 164 A C 0.556 178.138 177.584 -0.003 0.000 1.127 164 A CA 0.550 52.587 52.037 -0.001 0.000 0.822 164 A CB -0.480 18.520 19.000 -0.000 0.000 1.069 164 A HN 0.524 nan 8.150 nan 0.000 0.522 165 E N 0.000 120.197 120.200 -0.005 0.000 2.725 165 E HA 0.000 4.351 4.350 0.002 0.000 0.291 165 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 165 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440