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 1tlj_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVWEELREKA LNKIYHDKEI GYLDPDILGF LLAFYRNRND VYTQSSCSGR DATA SEQUENCE ITIVDAEMPW DRKNSTIIFK NHLRITEQDL EDVLSKNQVR RLWLIVQGPI DATA SEQUENCE IHIYAKNIET GWDILKIARE AGFKHSGILA TNQKGVLVEL RTGIRMVHLL DATA SEQUENCE RESNTERVDK DKIKTLVNVC NEVLARGKQK MNLLKDLLS 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.929 176.870 0.098 0.000 1.165 4 L CA 0.000 54.908 54.840 0.113 0.000 0.813 4 L CB 0.000 42.098 42.059 0.065 0.000 0.961 5 V N -1.505 118.468 119.914 0.100 0.000 2.720 5 V HA -0.250 3.870 4.120 0.000 0.000 0.256 5 V C 2.137 178.287 176.094 0.094 0.000 1.082 5 V CA 1.844 64.183 62.300 0.065 0.000 1.101 5 V CB -1.082 30.779 31.823 0.063 0.000 0.693 5 V HN 0.641 nan 8.190 nan 0.000 0.479 6 W N 1.981 123.280 121.300 -0.002 0.000 2.413 6 W HA -0.155 4.505 4.660 0.000 0.000 0.315 6 W C 2.352 178.876 176.519 0.007 0.000 1.186 6 W CA 1.790 59.147 57.345 0.020 0.000 1.326 6 W CB -0.140 29.344 29.460 0.040 0.000 1.153 6 W HN 0.425 nan 8.180 nan 0.000 0.489 7 E N 0.393 120.596 120.200 0.004 0.000 2.187 7 E HA -0.310 4.040 4.350 0.000 0.000 0.199 7 E C 2.065 178.536 176.600 -0.215 0.000 1.004 7 E CA 1.728 58.059 56.400 -0.116 0.000 0.813 7 E CB -0.341 29.389 29.700 0.050 0.000 0.736 7 E HN 0.174 nan 8.360 nan 0.000 0.468 8 E N 0.514 120.609 120.200 -0.174 0.000 2.072 8 E HA -0.135 4.215 4.350 0.000 0.000 0.190 8 E C 2.334 178.749 176.600 -0.308 0.000 0.982 8 E CA 0.589 56.880 56.400 -0.182 0.000 0.803 8 E CB -0.175 29.456 29.700 -0.116 0.000 0.755 8 E HN 0.385 nan 8.360 nan 0.000 0.453 9 L N 0.369 121.337 121.223 -0.425 0.000 2.043 9 L HA -0.223 4.117 4.340 0.000 0.000 0.212 9 L C 2.905 179.192 176.870 -0.972 0.000 1.075 9 L CA 1.492 55.929 54.840 -0.671 0.000 0.752 9 L CB -0.416 41.218 42.059 -0.709 0.000 0.891 9 L HN 0.095 nan 8.230 nan 0.000 0.432 10 R N 0.045 120.000 120.500 -0.909 0.000 2.075 10 R HA -0.169 4.171 4.340 0.000 0.000 0.230 10 R C 2.293 178.423 176.300 -0.284 0.000 1.140 10 R CA 1.402 57.136 56.100 -0.610 0.000 0.928 10 R CB -0.084 29.950 30.300 -0.444 0.000 0.834 10 R HN 0.186 nan 8.270 nan 0.000 0.429 11 E N 1.090 121.157 120.200 -0.221 0.000 2.095 11 E HA -0.271 4.079 4.350 0.000 0.000 0.212 11 E C 1.866 178.383 176.600 -0.139 0.000 1.044 11 E CA 1.540 57.863 56.400 -0.129 0.000 0.857 11 E CB -0.285 29.349 29.700 -0.110 0.000 0.764 11 E HN 0.327 nan 8.360 nan 0.000 0.462 12 K N 0.309 120.596 120.400 -0.187 0.000 2.063 12 K HA -0.091 4.230 4.320 0.000 0.000 0.208 12 K C 2.152 178.666 176.600 -0.143 0.000 1.048 12 K CA 1.197 57.390 56.287 -0.157 0.000 0.928 12 K CB -0.513 31.879 32.500 -0.180 0.000 0.713 12 K HN 0.165 nan 8.250 nan 0.000 0.442 13 A N 1.524 124.218 122.820 -0.210 0.000 1.883 13 A HA -0.173 4.147 4.320 0.000 0.000 0.217 13 A C 2.253 179.791 177.584 -0.077 0.000 1.186 13 A CA 1.446 53.427 52.037 -0.093 0.000 0.624 13 A CB -0.647 18.306 19.000 -0.079 0.000 0.822 13 A HN 0.243 nan 8.150 nan 0.000 0.444 14 L N 0.279 121.398 121.223 -0.173 0.000 2.083 14 L HA -0.160 4.181 4.340 0.000 0.000 0.209 14 L C 1.941 178.696 176.870 -0.192 0.000 1.083 14 L CA 2.084 56.646 54.840 -0.463 0.000 0.752 14 L CB -0.622 41.171 42.059 -0.443 0.000 0.899 14 L HN 0.341 nan 8.230 nan 0.000 0.433 15 N N -0.023 118.657 118.700 -0.033 0.000 2.106 15 N HA -0.221 4.520 4.740 0.000 0.000 0.188 15 N C 1.811 177.364 175.510 0.071 0.000 1.029 15 N CA 1.296 54.399 53.050 0.088 0.000 0.848 15 N CB -0.258 38.238 38.487 0.016 0.000 1.007 15 N HN 0.240 nan 8.380 nan 0.000 0.423 16 K N 1.666 122.072 120.400 0.010 0.000 2.049 16 K HA -0.135 4.186 4.320 0.000 0.000 0.219 16 K C 1.995 178.639 176.600 0.074 0.000 1.056 16 K CA 1.306 57.624 56.287 0.052 0.000 0.946 16 K CB -0.696 31.826 32.500 0.036 0.000 0.723 16 K HN 0.153 nan 8.250 nan 0.000 0.453 17 I N -0.500 120.045 120.570 -0.041 0.000 2.087 17 I HA -0.392 3.778 4.170 0.000 0.000 0.240 17 I C 2.120 178.203 176.117 -0.057 0.000 1.054 17 I CA 2.124 63.357 61.300 -0.111 0.000 1.311 17 I CB -0.561 37.242 38.000 -0.328 0.000 1.024 17 I HN 0.283 nan 8.210 nan 0.000 0.402 18 Y N -0.453 119.840 120.300 -0.011 0.000 2.241 18 Y HA -0.337 4.213 4.550 0.000 0.000 0.286 18 Y C 2.751 178.693 175.900 0.069 0.000 1.166 18 Y CA 1.786 59.891 58.100 0.009 0.000 1.203 18 Y CB -0.508 37.942 38.460 -0.016 0.000 0.977 18 Y HN 0.333 nan 8.280 nan 0.000 0.529 19 H N 0.122 119.273 119.070 0.135 0.000 2.333 19 H HA -0.149 4.408 4.556 0.000 0.000 0.302 19 H C 1.409 176.789 175.328 0.086 0.000 1.075 19 H CA 1.337 57.436 56.048 0.084 0.000 1.348 19 H CB 0.084 29.878 29.762 0.052 0.000 1.393 19 H HN 0.318 nan 8.280 nan 0.000 0.509 20 D N 0.881 121.339 120.400 0.097 0.000 2.190 20 D HA -0.175 4.465 4.640 0.000 0.000 0.200 20 D C 2.112 178.427 176.300 0.024 0.000 0.992 20 D CA 0.892 54.941 54.000 0.082 0.000 0.854 20 D CB -0.136 40.762 40.800 0.163 0.000 0.936 20 D HN 0.437 nan 8.370 nan 0.000 0.462 21 K N 0.760 121.178 120.400 0.030 0.000 2.062 21 K HA -0.161 4.159 4.320 0.000 0.000 0.205 21 K C 1.909 178.513 176.600 0.007 0.000 1.051 21 K CA 0.933 57.236 56.287 0.028 0.000 0.941 21 K CB 0.137 32.680 32.500 0.071 0.000 0.719 21 K HN -0.161 nan 8.250 nan 0.000 0.440 22 E N 0.976 121.170 120.200 -0.010 0.000 2.153 22 E HA -0.130 4.220 4.350 0.000 0.000 0.194 22 E C 1.451 177.996 176.600 -0.092 0.000 0.988 22 E CA 1.275 57.654 56.400 -0.035 0.000 0.811 22 E CB -0.035 29.661 29.700 -0.007 0.000 0.746 22 E HN 0.586 nan 8.360 nan 0.000 0.466 23 I N -4.032 116.433 120.570 -0.175 0.000 3.874 23 I HA 0.418 4.588 4.170 0.000 0.000 0.331 23 I C 0.967 177.061 176.117 -0.038 0.000 1.489 23 I CA 0.256 61.468 61.300 -0.146 0.000 1.187 23 I CB -0.152 37.682 38.000 -0.277 0.000 1.150 23 I HN 0.104 nan 8.210 nan 0.000 0.412 24 G N 1.825 110.616 108.800 -0.015 0.000 2.402 24 G HA2 -0.380 3.580 3.960 0.000 0.000 0.300 24 G HA3 -0.380 3.580 3.960 0.000 0.000 0.300 24 G C 0.444 175.378 174.900 0.058 0.000 0.987 24 G CA 1.149 46.256 45.100 0.012 0.000 0.881 24 G HN 0.725 nan 8.290 nan 0.000 0.512 25 Y N -0.746 119.502 120.300 -0.086 0.000 2.397 25 Y HA 0.483 5.033 4.550 0.000 0.000 0.292 25 Y C 1.644 177.500 175.900 -0.073 0.000 1.115 25 Y CA 0.032 58.087 58.100 -0.076 0.000 1.208 25 Y CB -0.003 38.412 38.460 -0.075 0.000 1.046 25 Y HN 0.286 nan 8.280 nan 0.000 0.552 26 L N 1.323 122.481 121.223 -0.108 0.000 2.452 26 L HA 0.156 4.496 4.340 0.000 0.000 0.267 26 L C -0.301 176.464 176.870 -0.176 0.000 1.188 26 L CA 0.089 54.821 54.840 -0.180 0.000 0.821 26 L CB 0.291 42.307 42.059 -0.072 0.000 1.102 26 L HN 0.031 nan 8.230 nan 0.000 0.470 27 D N 3.810 124.093 120.400 -0.194 0.000 2.277 27 D HA 0.241 4.881 4.640 0.000 0.000 0.249 27 D C -1.814 174.442 176.300 -0.073 0.000 1.134 27 D CA -1.973 51.918 54.000 -0.181 0.000 0.863 27 D CB 1.827 42.485 40.800 -0.238 0.000 1.143 27 D HN 0.305 nan 8.370 nan 0.000 0.458 28 P HA -0.133 nan 4.420 nan 0.000 0.216 28 P C 0.412 177.723 177.300 0.020 0.000 1.153 28 P CA 1.028 64.124 63.100 -0.006 0.000 0.858 28 P CB 0.307 32.005 31.700 -0.003 0.000 0.789 29 D N -1.190 119.225 120.400 0.026 0.000 2.263 29 D HA -0.113 4.527 4.640 0.000 0.000 0.208 29 D C 1.806 178.155 176.300 0.081 0.000 0.971 29 D CA 0.785 54.812 54.000 0.045 0.000 0.867 29 D CB -0.684 40.143 40.800 0.046 0.000 0.929 29 D HN 0.239 nan 8.370 nan 0.000 0.492 30 I N -0.016 120.612 120.570 0.097 0.000 3.226 30 I HA -0.101 4.069 4.170 0.000 0.000 0.277 30 I C 1.833 178.058 176.117 0.180 0.000 1.243 30 I CA 0.095 61.502 61.300 0.178 0.000 1.459 30 I CB 0.239 38.323 38.000 0.140 0.000 1.093 30 I HN -0.080 nan 8.210 nan 0.000 0.453 31 L N 1.055 122.339 121.223 0.101 0.000 1.990 31 L HA -0.162 4.178 4.340 0.000 0.000 0.213 31 L C 2.349 179.293 176.870 0.125 0.000 1.072 31 L CA 2.539 57.427 54.840 0.080 0.000 0.755 31 L CB -1.381 40.706 42.059 0.045 0.000 0.889 31 L HN 0.252 nan 8.230 nan 0.000 0.432 32 G N -1.309 107.570 108.800 0.132 0.000 2.469 32 G HA2 -0.347 3.613 3.960 0.000 0.000 0.219 32 G HA3 -0.347 3.613 3.960 0.000 0.000 0.219 32 G C 1.647 176.691 174.900 0.239 0.000 1.150 32 G CA 1.031 46.216 45.100 0.142 0.000 0.763 32 G HN 0.501 nan 8.290 nan 0.000 0.561 33 F N 0.907 120.903 119.950 0.076 0.000 1.997 33 F HA -0.147 4.380 4.527 0.000 0.000 0.296 33 F C 2.734 178.660 175.800 0.210 0.000 1.160 33 F CA 1.125 59.192 58.000 0.113 0.000 1.176 33 F CB -0.156 38.934 39.000 0.150 0.000 0.964 33 F HN 0.020 nan 8.300 nan 0.000 0.484 34 L N 0.212 121.607 121.223 0.288 0.000 2.064 34 L HA -0.325 4.015 4.340 0.000 0.000 0.216 34 L C 2.340 179.430 176.870 0.366 0.000 1.077 34 L CA 1.152 56.139 54.840 0.246 0.000 0.766 34 L CB -1.011 41.132 42.059 0.141 0.000 0.890 34 L HN 0.314 nan 8.230 nan 0.000 0.435 35 L N -0.061 121.306 121.223 0.241 0.000 2.131 35 L HA -0.131 4.209 4.340 0.000 0.000 0.210 35 L C 2.837 179.853 176.870 0.243 0.000 1.092 35 L CA 1.798 56.776 54.840 0.230 0.000 0.759 35 L CB -0.990 41.130 42.059 0.103 0.000 0.903 35 L HN 0.184 nan 8.230 nan 0.000 0.435 36 A N -0.856 122.056 122.820 0.154 0.000 1.917 36 A HA -0.243 4.077 4.320 0.000 0.000 0.219 36 A C 2.113 179.660 177.584 -0.061 0.000 1.182 36 A CA 1.690 53.740 52.037 0.022 0.000 0.633 36 A CB -1.027 17.948 19.000 -0.041 0.000 0.819 36 A HN 0.355 nan 8.150 nan 0.000 0.448 37 F N -1.974 117.961 119.950 -0.024 0.000 2.408 37 F HA -0.116 4.411 4.527 0.000 0.000 0.300 37 F C 1.773 177.424 175.800 -0.248 0.000 1.090 37 F CA 1.261 59.151 58.000 -0.184 0.000 1.427 37 F CB -0.334 38.459 39.000 -0.345 0.000 1.070 37 F HN 0.353 nan 8.300 nan 0.000 0.549 38 Y N -0.924 119.460 120.300 0.140 0.000 2.559 38 Y HA 0.058 4.608 4.550 0.000 0.000 0.279 38 Y C 2.328 178.278 175.900 0.084 0.000 1.117 38 Y CA 0.115 58.281 58.100 0.111 0.000 1.263 38 Y CB -0.371 38.136 38.460 0.079 0.000 1.230 38 Y HN -0.151 nan 8.280 nan 0.000 0.528 39 R N 0.342 120.970 120.500 0.214 0.000 2.073 39 R HA -0.136 4.204 4.340 0.000 0.000 0.234 39 R C 0.703 177.060 176.300 0.095 0.000 1.134 39 R CA 1.905 58.089 56.100 0.139 0.000 0.952 39 R CB -0.642 29.721 30.300 0.106 0.000 0.850 39 R HN 0.091 nan 8.270 nan 0.000 0.433 40 N N 0.537 119.274 118.700 0.061 0.000 2.839 40 N HA 0.233 4.973 4.740 0.000 0.000 0.314 40 N C -1.239 174.296 175.510 0.042 0.000 1.449 40 N CA -0.381 52.694 53.050 0.041 0.000 1.050 40 N CB 0.370 38.865 38.487 0.013 0.000 1.364 40 N HN 0.226 nan 8.380 nan 0.000 0.512 41 R N -0.734 119.810 120.500 0.072 0.000 2.975 41 R HA 0.283 4.623 4.340 0.000 0.000 0.273 41 R C -0.582 175.797 176.300 0.132 0.000 0.971 41 R CA -0.435 55.716 56.100 0.085 0.000 0.836 41 R CB 0.341 30.683 30.300 0.069 0.000 1.460 41 R HN 0.310 nan 8.270 nan 0.000 0.459 42 N N -0.982 117.824 118.700 0.177 0.000 1.848 42 N HA -0.086 4.654 4.740 0.000 0.000 0.236 42 N C -0.592 175.215 175.510 0.496 0.000 1.427 42 N CA 0.406 53.620 53.050 0.273 0.000 0.732 42 N CB 0.188 38.819 38.487 0.239 0.000 1.067 42 N HN 0.543 nan 8.380 nan 0.000 0.540 43 D N 1.106 121.708 120.400 0.335 0.000 2.319 43 D HA 0.249 4.889 4.640 0.000 0.000 0.230 43 D C 0.411 176.973 176.300 0.438 0.000 1.094 43 D CA -0.298 53.858 54.000 0.260 0.000 0.856 43 D CB 0.651 41.453 40.800 0.002 0.000 0.915 43 D HN 0.130 nan 8.370 nan 0.000 0.517 44 V N 0.280 120.529 119.914 0.558 0.000 3.077 44 V HA 0.571 4.691 4.120 0.000 0.000 0.299 44 V C -2.170 174.002 176.094 0.130 0.000 1.276 44 V CA -1.053 61.470 62.300 0.373 0.000 0.993 44 V CB 1.936 33.824 31.823 0.109 0.000 1.076 44 V HN 0.225 nan 8.190 nan 0.000 0.434 45 Y N 1.620 121.874 120.300 -0.078 0.000 2.638 45 Y HA 0.911 5.462 4.550 0.000 0.000 0.339 45 Y C -0.197 175.577 175.900 -0.211 0.000 1.084 45 Y CA -0.422 57.506 58.100 -0.287 0.000 1.068 45 Y CB 1.541 39.901 38.460 -0.167 0.000 1.294 45 Y HN 0.777 nan 8.280 nan 0.000 0.480 46 T N -0.574 114.047 114.554 0.112 0.000 2.902 46 T HA 0.613 4.963 4.350 0.000 0.000 0.283 46 T C -0.432 174.355 174.700 0.144 0.000 1.009 46 T CA -0.401 61.687 62.100 -0.020 0.000 1.051 46 T CB 2.191 71.040 68.868 -0.031 0.000 0.999 46 T HN 0.851 nan 8.240 nan 0.000 0.474 47 Q N 1.275 121.076 119.800 0.002 0.000 3.321 47 Q HA 0.593 4.933 4.340 0.000 0.000 0.257 47 Q C 0.029 176.043 176.000 0.024 0.000 1.041 47 Q CA -0.359 55.475 55.803 0.052 0.000 0.789 47 Q CB 0.928 29.636 28.738 -0.051 0.000 2.366 47 Q HN 1.006 nan 8.270 nan 0.000 0.416 48 S N -0.342 115.373 115.700 0.026 0.000 2.525 48 S HA 0.259 4.729 4.470 0.000 0.000 0.282 48 S C -0.547 174.100 174.600 0.079 0.000 1.324 48 S CA 0.150 58.386 58.200 0.059 0.000 1.025 48 S CB -0.084 63.154 63.200 0.062 0.000 0.820 48 S HN 0.464 nan 8.310 nan 0.000 0.514 49 S N 0.739 116.472 115.700 0.056 0.000 2.561 49 S HA 0.336 4.806 4.470 0.000 0.000 0.292 49 S C -0.982 173.644 174.600 0.043 0.000 1.107 49 S CA -0.748 57.472 58.200 0.034 0.000 0.969 49 S CB 0.854 64.048 63.200 -0.009 0.000 1.150 49 S HN 1.059 nan 8.310 nan 0.000 0.451 50 C N 3.422 122.766 119.300 0.073 0.000 2.411 50 C HA 0.782 5.242 4.460 0.000 0.000 0.330 50 C C 1.499 176.569 174.990 0.134 0.000 1.224 50 C CA -0.168 58.913 59.018 0.105 0.000 1.770 50 C CB 0.784 28.590 27.740 0.110 0.000 2.297 50 C HN 0.994 nan 8.230 nan 0.000 0.507 51 S N 3.136 118.930 115.700 0.157 0.000 2.575 51 S HA 0.543 5.013 4.470 0.000 0.000 0.237 51 S C 0.441 175.115 174.600 0.124 0.000 0.975 51 S CA 0.483 58.777 58.200 0.158 0.000 0.960 51 S CB -0.430 62.856 63.200 0.144 0.000 0.822 51 S HN 2.350 nan 8.310 nan 0.000 0.472 52 G N 1.451 110.317 108.800 0.110 0.000 2.742 52 G HA2 0.221 4.181 3.960 0.000 0.000 0.686 52 G HA3 0.221 4.181 3.960 0.000 0.000 0.686 52 G C -1.015 173.882 174.900 -0.006 0.000 1.220 52 G CA -0.685 44.441 45.100 0.044 0.000 0.783 52 G HN 0.925 nan 8.290 nan 0.000 0.646 53 R N 0.622 121.071 120.500 -0.086 0.000 2.629 53 R HA 0.734 5.074 4.340 0.000 0.000 0.266 53 R C -1.199 175.051 176.300 -0.084 0.000 1.051 53 R CA -1.268 54.709 56.100 -0.206 0.000 0.895 53 R CB 1.265 31.246 30.300 -0.531 0.000 1.246 53 R HN 0.556 nan 8.270 nan 0.000 0.459 54 I N 2.307 122.862 120.570 -0.025 0.000 2.354 54 I HA 0.416 4.586 4.170 0.000 0.000 0.292 54 I C -0.294 175.939 176.117 0.194 0.000 0.989 54 I CA -0.640 60.733 61.300 0.121 0.000 1.188 54 I CB 2.095 40.237 38.000 0.238 0.000 1.342 54 I HN 0.871 nan 8.210 nan 0.000 0.457 55 T N 3.952 118.628 114.554 0.204 0.000 2.916 55 T HA 0.687 5.038 4.350 0.000 0.000 0.305 55 T C -0.713 174.148 174.700 0.268 0.000 1.119 55 T CA -0.726 61.517 62.100 0.239 0.000 1.008 55 T CB 1.962 70.872 68.868 0.070 0.000 1.129 55 T HN 0.304 nan 8.240 nan 0.000 0.480 56 I N 2.423 123.177 120.570 0.306 0.000 2.406 56 I HA 0.610 4.780 4.170 0.000 0.000 0.290 56 I C -0.301 175.923 176.117 0.179 0.000 0.999 56 I CA -1.343 60.084 61.300 0.211 0.000 1.124 56 I CB 1.988 40.084 38.000 0.160 0.000 1.289 56 I HN 0.728 nan 8.210 nan 0.000 0.441 57 V N 3.197 123.221 119.914 0.185 0.000 2.656 57 V HA 0.531 4.651 4.120 0.000 0.000 0.307 57 V C -0.816 175.384 176.094 0.176 0.000 1.051 57 V CA -0.545 61.848 62.300 0.155 0.000 0.893 57 V CB 2.023 33.922 31.823 0.125 0.000 0.999 57 V HN 0.751 nan 8.190 nan 0.000 0.426 58 D N 3.948 124.417 120.400 0.115 0.000 2.280 58 D HA 0.741 5.381 4.640 0.000 0.000 0.243 58 D C -0.210 176.151 176.300 0.102 0.000 1.129 58 D CA 0.718 54.772 54.000 0.091 0.000 0.848 58 D CB 1.601 42.430 40.800 0.048 0.000 1.107 58 D HN 1.375 nan 8.370 nan 0.000 0.471 59 A N 3.383 126.291 122.820 0.146 0.000 2.490 59 A HA 0.259 4.579 4.320 0.000 0.000 0.292 59 A C 0.518 178.199 177.584 0.161 0.000 1.047 59 A CA -0.170 51.933 52.037 0.110 0.000 0.632 59 A CB 0.688 19.718 19.000 0.050 0.000 1.323 59 A HN 0.495 nan 8.150 nan 0.000 0.448 60 E N 0.331 120.561 120.200 0.050 0.000 1.999 60 E HA 0.006 4.356 4.350 0.000 0.000 0.194 60 E C 0.511 177.180 176.600 0.114 0.000 0.995 60 E CA 1.677 58.104 56.400 0.045 0.000 0.825 60 E CB -0.085 29.582 29.700 -0.055 0.000 0.777 60 E HN 0.561 nan 8.360 nan 0.000 0.459 61 M N 0.140 119.552 119.600 -0.313 0.000 2.508 61 M HA 0.266 4.746 4.480 0.000 0.000 0.327 61 M C -2.002 173.605 176.300 -1.155 0.000 1.160 61 M CA -2.628 52.099 55.300 -0.955 0.000 0.980 61 M CB 0.952 32.465 32.600 -1.811 0.000 1.693 61 M HN -0.094 nan 8.290 nan 0.000 0.452 62 P HA -0.166 nan 4.420 nan 0.000 0.215 62 P C 1.091 178.131 177.300 -0.434 0.000 1.163 62 P CA 1.969 64.521 63.100 -0.914 0.000 0.894 62 P CB -0.253 30.952 31.700 -0.824 0.000 0.791 63 W N -0.697 120.438 121.300 -0.275 0.000 2.848 63 W HA 0.075 4.735 4.660 -0.000 0.000 0.241 63 W C -0.522 175.942 176.519 -0.092 0.000 1.289 63 W CA -0.306 56.950 57.345 -0.148 0.000 1.396 63 W CB -1.566 27.817 29.460 -0.129 0.000 1.138 63 W HN -0.182 nan 8.180 nan 0.000 0.677 64 D N 1.594 121.716 120.400 -0.463 0.000 2.424 64 D HA 0.014 4.654 4.640 0.000 0.000 0.244 64 D C 1.385 177.633 176.300 -0.087 0.000 1.134 64 D CA 0.093 53.938 54.000 -0.258 0.000 0.881 64 D CB 0.906 41.520 40.800 -0.311 0.000 1.191 64 D HN 0.006 nan 8.370 nan 0.000 0.445 65 R N 1.706 122.193 120.500 -0.021 0.000 2.128 65 R HA 0.076 4.416 4.340 0.000 0.000 0.211 65 R C 0.239 176.536 176.300 -0.005 0.000 1.067 65 R CA 0.516 56.618 56.100 0.003 0.000 1.010 65 R CB -0.172 30.144 30.300 0.027 0.000 0.922 65 R HN 0.249 nan 8.270 nan 0.000 0.457 66 K N 1.453 121.847 120.400 -0.010 0.000 2.174 66 K HA 0.211 4.531 4.320 0.000 0.000 0.275 66 K C 0.403 176.991 176.600 -0.019 0.000 1.015 66 K CA -0.163 56.119 56.287 -0.007 0.000 0.933 66 K CB 0.480 32.979 32.500 -0.001 0.000 1.025 66 K HN 0.107 nan 8.250 nan 0.000 0.463 67 N N -0.157 118.538 118.700 -0.009 0.000 2.753 67 N HA -0.192 4.549 4.740 0.000 0.000 0.251 67 N C -1.060 174.445 175.510 -0.009 0.000 1.097 67 N CA 1.235 54.280 53.050 -0.008 0.000 0.786 67 N CB -1.154 37.326 38.487 -0.012 0.000 1.137 67 N HN 0.675 nan 8.380 nan 0.000 0.566 68 S N -0.726 114.968 115.700 -0.010 0.000 2.472 68 S HA 0.673 5.143 4.470 0.000 0.000 0.303 68 S C -0.088 174.521 174.600 0.014 0.000 1.099 68 S CA -0.360 57.839 58.200 -0.002 0.000 1.077 68 S CB 2.940 66.124 63.200 -0.026 0.000 1.031 68 S HN 0.075 nan 8.310 nan 0.000 0.487 69 T N 3.298 117.870 114.554 0.030 0.000 2.965 69 T HA 0.377 4.727 4.350 0.000 0.000 0.306 69 T C -0.121 174.608 174.700 0.047 0.000 0.991 69 T CA -0.481 61.639 62.100 0.033 0.000 1.001 69 T CB 0.328 69.214 68.868 0.030 0.000 0.984 69 T HN 0.678 nan 8.240 nan 0.000 0.446 70 I N 4.418 125.014 120.570 0.043 0.000 2.587 70 I HA 0.145 4.315 4.170 0.000 0.000 0.284 70 I C 1.069 177.221 176.117 0.059 0.000 1.134 70 I CA 0.293 61.624 61.300 0.053 0.000 1.410 70 I CB 0.586 38.604 38.000 0.030 0.000 1.392 70 I HN 0.703 nan 8.210 nan 0.000 0.545 71 I N 5.925 126.551 120.570 0.094 0.000 4.035 71 I HA 0.149 4.319 4.170 0.000 0.000 0.321 71 I C 0.120 176.344 176.117 0.178 0.000 1.289 71 I CA 0.304 61.669 61.300 0.109 0.000 1.236 71 I CB 0.405 38.469 38.000 0.105 0.000 1.076 71 I HN 0.436 nan 8.210 nan 0.000 0.418 72 F N 1.434 121.394 119.950 0.017 0.000 2.619 72 F HA 0.589 5.116 4.527 0.000 0.000 0.308 72 F C -1.008 174.795 175.800 0.005 0.000 1.097 72 F CA -0.704 57.303 58.000 0.011 0.000 0.953 72 F CB 1.552 40.557 39.000 0.009 0.000 1.287 72 F HN -0.330 nan 8.300 nan 0.000 0.446 73 K N 4.247 123.927 120.400 -1.200 0.000 2.570 73 K HA 0.439 4.759 4.320 0.000 0.000 0.256 73 K C -2.313 173.745 176.600 -0.902 0.000 0.939 73 K CA -0.669 55.139 56.287 -0.799 0.000 0.833 73 K CB 1.830 34.132 32.500 -0.330 0.000 1.318 73 K HN 0.896 nan 8.250 nan 0.000 0.433 74 N N 1.173 119.519 118.700 -0.590 0.000 2.555 74 N HA 0.235 4.975 4.740 0.000 0.000 0.265 74 N C -0.764 174.648 175.510 -0.163 0.000 1.135 74 N CA -0.565 52.318 53.050 -0.277 0.000 0.925 74 N CB 1.132 39.522 38.487 -0.162 0.000 1.662 74 N HN 0.627 nan 8.380 nan 0.000 0.489 75 H N 2.722 121.764 119.070 -0.048 0.000 2.586 75 H HA 0.248 4.804 4.556 0.000 0.000 0.273 75 H C 0.666 175.998 175.328 0.007 0.000 0.997 75 H CA 0.327 56.365 56.048 -0.016 0.000 1.177 75 H CB 1.016 30.762 29.762 -0.026 0.000 1.471 75 H HN 0.401 nan 8.280 nan 0.000 0.538 76 L N 0.079 121.371 121.223 0.115 0.000 2.624 76 L HA 0.166 4.506 4.340 0.000 0.000 0.222 76 L C 0.210 177.127 176.870 0.078 0.000 1.046 76 L CA 0.101 54.993 54.840 0.086 0.000 0.872 76 L CB 0.486 42.589 42.059 0.073 0.000 1.190 76 L HN 0.114 nan 8.230 nan 0.000 0.487 77 R N -0.425 120.139 120.500 0.106 0.000 2.832 77 R HA 0.481 4.821 4.340 0.000 0.000 0.283 77 R C -1.573 174.839 176.300 0.187 0.000 0.998 77 R CA -0.657 55.509 56.100 0.110 0.000 0.843 77 R CB 1.013 31.356 30.300 0.072 0.000 1.332 77 R HN -0.030 nan 8.270 nan 0.000 0.490 78 I N 0.828 121.462 120.570 0.106 0.000 2.534 78 I HA 0.640 4.810 4.170 0.000 0.000 0.288 78 I C -0.896 175.202 176.117 -0.031 0.000 1.077 78 I CA -0.319 61.004 61.300 0.038 0.000 1.051 78 I CB 2.361 40.285 38.000 -0.126 0.000 1.234 78 I HN 0.960 nan 8.210 nan 0.000 0.425 79 T N 1.165 115.697 114.554 -0.036 0.000 2.934 79 T HA 0.351 4.702 4.350 0.000 0.000 0.283 79 T C 0.839 175.492 174.700 -0.078 0.000 1.005 79 T CA -0.369 61.709 62.100 -0.036 0.000 1.041 79 T CB 1.818 70.684 68.868 -0.004 0.000 1.042 79 T HN 0.785 nan 8.240 nan 0.000 0.505 80 E N 0.135 120.299 120.200 -0.059 0.000 2.058 80 E HA -0.264 4.086 4.350 0.000 0.000 0.194 80 E C 2.090 178.649 176.600 -0.067 0.000 0.997 80 E CA 1.444 57.803 56.400 -0.067 0.000 0.801 80 E CB -0.111 29.562 29.700 -0.046 0.000 0.746 80 E HN 0.743 nan 8.360 nan 0.000 0.450 81 Q N 1.003 120.776 119.800 -0.044 0.000 2.077 81 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 81 Q C 1.603 177.575 176.000 -0.046 0.000 0.989 81 Q CA 2.201 57.984 55.803 -0.032 0.000 0.853 81 Q CB -0.308 28.424 28.738 -0.010 0.000 0.907 81 Q HN 0.350 nan 8.270 nan 0.000 0.418 82 D N -0.577 119.784 120.400 -0.065 0.000 2.127 82 D HA -0.202 4.438 4.640 0.000 0.000 0.190 82 D C 1.825 178.021 176.300 -0.173 0.000 1.000 82 D CA 1.383 55.316 54.000 -0.112 0.000 0.839 82 D CB -0.252 40.395 40.800 -0.254 0.000 0.955 82 D HN 0.223 nan 8.370 nan 0.000 0.446 83 L N 1.381 122.480 121.223 -0.207 0.000 1.989 83 L HA -0.179 4.162 4.340 0.000 0.000 0.211 83 L C 2.274 179.081 176.870 -0.106 0.000 1.071 83 L CA 1.712 56.443 54.840 -0.181 0.000 0.749 83 L CB -0.637 41.321 42.059 -0.168 0.000 0.890 83 L HN 0.045 nan 8.230 nan 0.000 0.431 84 E N -0.708 119.444 120.200 -0.079 0.000 2.049 84 E HA -0.289 4.061 4.350 0.000 0.000 0.198 84 E C 1.858 178.435 176.600 -0.039 0.000 1.007 84 E CA 1.683 58.052 56.400 -0.051 0.000 0.809 84 E CB -0.250 29.426 29.700 -0.040 0.000 0.749 84 E HN 0.513 nan 8.360 nan 0.000 0.450 85 D N -0.198 120.183 120.400 -0.032 0.000 2.172 85 D HA -0.170 4.470 4.640 0.000 0.000 0.196 85 D C 1.847 178.142 176.300 -0.009 0.000 0.999 85 D CA 1.199 55.192 54.000 -0.011 0.000 0.856 85 D CB 0.058 40.862 40.800 0.006 0.000 0.934 85 D HN 0.016 nan 8.370 nan 0.000 0.453 86 V N 0.017 119.917 119.914 -0.025 0.000 2.346 86 V HA -0.139 3.981 4.120 0.000 0.000 0.244 86 V C 2.389 178.470 176.094 -0.022 0.000 1.037 86 V CA 1.009 63.300 62.300 -0.016 0.000 1.029 86 V CB -0.479 31.323 31.823 -0.036 0.000 0.663 86 V HN 0.225 nan 8.190 nan 0.000 0.454 87 L N 1.170 122.370 121.223 -0.037 0.000 2.201 87 L HA -0.140 4.200 4.340 0.000 0.000 0.212 87 L C 2.766 179.620 176.870 -0.026 0.000 1.105 87 L CA 1.595 56.414 54.840 -0.036 0.000 0.775 87 L CB -0.637 41.396 42.059 -0.044 0.000 0.913 87 L HN 0.574 nan 8.230 nan 0.000 0.440 88 S N -0.357 115.330 115.700 -0.021 0.000 2.355 88 S HA -0.124 4.346 4.470 0.000 0.000 0.222 88 S C 1.170 175.764 174.600 -0.011 0.000 1.031 88 S CA 0.366 58.556 58.200 -0.015 0.000 0.993 88 S CB -0.237 62.956 63.200 -0.012 0.000 0.859 88 S HN 0.309 nan 8.310 nan 0.000 0.453 89 K N 1.492 121.888 120.400 -0.006 0.000 2.181 89 K HA 0.230 4.550 4.320 0.000 0.000 0.239 89 K C 0.149 176.745 176.600 -0.007 0.000 1.073 89 K CA -0.143 56.142 56.287 -0.002 0.000 0.839 89 K CB -0.018 32.486 32.500 0.006 0.000 1.116 89 K HN 0.209 nan 8.250 nan 0.000 0.518 90 N N -0.086 118.611 118.700 -0.005 0.000 2.669 90 N HA 0.195 4.935 4.740 0.000 0.000 0.306 90 N C -1.249 174.256 175.510 -0.010 0.000 1.352 90 N CA -0.426 52.618 53.050 -0.010 0.000 0.886 90 N CB 0.647 39.129 38.487 -0.008 0.000 1.107 90 N HN 0.539 nan 8.380 nan 0.000 0.534 91 Q N -1.608 118.185 119.800 -0.012 0.000 2.617 91 Q HA 0.321 4.661 4.340 0.000 0.000 0.270 91 Q C -0.667 175.325 176.000 -0.012 0.000 0.967 91 Q CA -0.652 55.144 55.803 -0.012 0.000 0.887 91 Q CB 1.241 29.964 28.738 -0.024 0.000 1.516 91 Q HN 0.289 nan 8.270 nan 0.000 0.395 92 V N 1.639 121.549 119.914 -0.006 0.000 2.500 92 V HA 0.159 4.280 4.120 0.000 0.000 0.243 92 V C 0.820 176.907 176.094 -0.011 0.000 1.039 92 V CA 1.517 63.814 62.300 -0.006 0.000 1.053 92 V CB 0.031 31.855 31.823 0.001 0.000 0.695 92 V HN 0.791 nan 8.190 nan 0.000 0.463 93 R N -0.422 120.072 120.500 -0.010 0.000 2.495 93 R HA 0.532 4.872 4.340 0.000 0.000 0.109 93 R C 0.026 176.299 176.300 -0.046 0.000 1.362 93 R CA -0.867 55.224 56.100 -0.015 0.000 1.165 93 R CB 0.134 30.439 30.300 0.008 0.000 1.003 93 R HN 0.195 nan 8.270 nan 0.000 0.412 94 R N 0.586 121.051 120.500 -0.058 0.000 2.598 94 R HA 0.453 4.793 4.340 0.000 0.000 0.279 94 R C -0.860 175.319 176.300 -0.201 0.000 0.984 94 R CA -0.514 55.469 56.100 -0.194 0.000 0.999 94 R CB 1.123 31.222 30.300 -0.335 0.000 1.114 94 R HN 0.214 nan 8.270 nan 0.000 0.493 95 L N 2.480 123.529 121.223 -0.291 0.000 2.276 95 L HA 0.371 4.711 4.340 0.000 0.000 0.286 95 L C -1.027 175.689 176.870 -0.257 0.000 1.024 95 L CA -0.421 54.320 54.840 -0.166 0.000 0.826 95 L CB 0.756 42.757 42.059 -0.096 0.000 1.211 95 L HN 0.445 nan 8.230 nan 0.000 0.422 96 W N 4.496 125.803 121.300 0.012 0.000 2.417 96 W HA 0.470 5.130 4.660 0.000 0.000 0.317 96 W C -0.343 176.208 176.519 0.053 0.000 1.121 96 W CA -0.560 56.805 57.345 0.033 0.000 1.208 96 W CB 1.491 30.959 29.460 0.012 0.000 1.253 96 W HN 0.190 nan 8.180 nan 0.000 0.533 97 L N 5.772 127.190 121.223 0.325 0.000 2.298 97 L HA 0.622 4.962 4.340 0.000 0.000 0.284 97 L C -0.987 176.018 176.870 0.226 0.000 1.013 97 L CA -0.870 54.091 54.840 0.201 0.000 0.824 97 L CB 0.145 42.260 42.059 0.093 0.000 1.221 97 L HN 0.349 nan 8.230 nan 0.000 0.418 98 I N 5.135 125.811 120.570 0.176 0.000 2.603 98 I HA 0.571 4.741 4.170 0.000 0.000 0.300 98 I C -0.920 175.251 176.117 0.091 0.000 1.017 98 I CA -0.994 60.387 61.300 0.135 0.000 1.098 98 I CB 2.292 40.358 38.000 0.110 0.000 1.279 98 I HN 0.224 nan 8.210 nan 0.000 0.437 99 V N 5.331 125.281 119.914 0.061 0.000 2.462 99 V HA 0.240 4.360 4.120 0.000 0.000 0.288 99 V C -0.519 175.580 176.094 0.008 0.000 1.020 99 V CA -0.672 61.648 62.300 0.033 0.000 0.857 99 V CB 1.507 33.344 31.823 0.024 0.000 1.013 99 V HN 0.746 nan 8.190 nan 0.000 0.431 100 Q N 3.438 123.235 119.800 -0.004 0.000 2.256 100 Q HA 0.693 5.033 4.340 0.000 0.000 0.257 100 Q C 0.415 176.398 176.000 -0.029 0.000 0.936 100 Q CA -0.484 55.307 55.803 -0.020 0.000 0.903 100 Q CB 2.452 31.182 28.738 -0.013 0.000 1.263 100 Q HN 0.653 nan 8.270 nan 0.000 0.440 101 G N 2.792 111.561 108.800 -0.051 0.000 2.583 101 G HA2 0.253 4.213 3.960 0.000 0.000 0.275 101 G HA3 0.253 4.213 3.960 0.000 0.000 0.275 101 G C -2.219 172.665 174.900 -0.027 0.000 1.342 101 G CA -0.879 44.182 45.100 -0.064 0.000 1.030 101 G HN 0.624 nan 8.290 nan 0.000 0.520 102 P HA 0.338 nan 4.420 nan 0.000 0.279 102 P C -0.779 176.586 177.300 0.109 0.000 1.239 102 P CA 0.015 63.166 63.100 0.084 0.000 0.789 102 P CB 1.460 33.255 31.700 0.158 0.000 0.933 103 I N 3.893 124.522 120.570 0.097 0.000 2.439 103 I HA 0.344 4.514 4.170 0.000 0.000 0.285 103 I C -0.119 175.979 176.117 -0.032 0.000 1.021 103 I CA -0.808 60.502 61.300 0.017 0.000 1.091 103 I CB 1.541 39.513 38.000 -0.047 0.000 1.242 103 I HN 0.086 nan 8.210 nan 0.000 0.439 104 I N 5.616 126.140 120.570 -0.075 0.000 2.433 104 I HA 0.357 4.527 4.170 0.000 0.000 0.292 104 I C -0.315 175.576 176.117 -0.377 0.000 1.001 104 I CA -0.597 60.597 61.300 -0.177 0.000 1.119 104 I CB 1.353 39.255 38.000 -0.164 0.000 1.289 104 I HN 0.532 nan 8.210 nan 0.000 0.438 105 H N 6.248 125.183 119.070 -0.225 0.000 2.459 105 H HA 0.746 5.302 4.556 0.000 0.000 0.332 105 H C -0.200 174.870 175.328 -0.431 0.000 1.094 105 H CA -0.481 55.391 56.048 -0.293 0.000 1.224 105 H CB 2.204 31.817 29.762 -0.248 0.000 1.449 105 H HN 0.579 nan 8.280 nan 0.000 0.484 106 I N -0.518 119.824 120.570 -0.379 0.000 2.752 106 I HA 0.378 4.549 4.170 0.000 0.000 0.295 106 I C -1.711 174.108 176.117 -0.498 0.000 1.219 106 I CA -1.109 59.895 61.300 -0.494 0.000 1.030 106 I CB 1.937 39.561 38.000 -0.627 0.000 1.259 106 I HN 0.367 nan 8.210 nan 0.000 0.423 107 Y N 3.971 123.982 120.300 -0.480 0.000 2.320 107 Y HA 0.744 5.294 4.550 0.000 0.000 0.334 107 Y C 0.633 176.374 175.900 -0.265 0.000 1.055 107 Y CA -0.260 57.562 58.100 -0.464 0.000 1.143 107 Y CB 1.878 39.829 38.460 -0.848 0.000 1.193 107 Y HN 0.793 nan 8.280 nan 0.000 0.477 108 A N 3.747 126.591 122.820 0.039 0.000 2.325 108 A HA 0.414 4.734 4.320 0.000 0.000 0.333 108 A C 1.331 178.826 177.584 -0.149 0.000 1.155 108 A CA -0.761 51.268 52.037 -0.012 0.000 0.814 108 A CB 1.115 20.045 19.000 -0.117 0.000 1.206 108 A HN 0.713 nan 8.150 nan 0.000 0.482 109 K N 0.977 121.044 120.400 -0.555 0.000 2.063 109 K HA -0.132 4.188 4.320 0.000 0.000 0.208 109 K C 0.123 176.420 176.600 -0.505 0.000 1.048 109 K CA 2.092 57.704 56.287 -1.126 0.000 0.928 109 K CB -0.245 31.515 32.500 -1.233 0.000 0.713 109 K HN 0.947 nan 8.250 nan 0.000 0.442 110 N N -2.007 116.493 118.700 -0.332 0.000 2.504 110 N HA 0.044 4.785 4.740 0.000 0.000 0.268 110 N C 0.630 176.013 175.510 -0.210 0.000 1.184 110 N CA -0.317 52.600 53.050 -0.221 0.000 0.875 110 N CB 0.784 39.158 38.487 -0.189 0.000 1.630 110 N HN -0.126 nan 8.380 nan 0.000 0.486 111 I N 0.837 121.276 120.570 -0.218 0.000 2.285 111 I HA -0.404 3.766 4.170 0.000 0.000 0.254 111 I C 1.533 177.400 176.117 -0.416 0.000 1.093 111 I CA 2.008 63.081 61.300 -0.378 0.000 1.368 111 I CB 0.124 37.952 38.000 -0.287 0.000 1.054 111 I HN 0.618 nan 8.210 nan 0.000 0.435 112 E N 0.213 120.345 120.200 -0.113 0.000 2.110 112 E HA -0.175 4.175 4.350 0.000 0.000 0.193 112 E C 2.085 178.680 176.600 -0.008 0.000 0.988 112 E CA 1.932 58.375 56.400 0.071 0.000 0.804 112 E CB -0.497 29.248 29.700 0.074 0.000 0.745 112 E HN 0.527 nan 8.360 nan 0.000 0.458 113 T N -0.027 114.467 114.554 -0.099 0.000 2.708 113 T HA -0.143 4.207 4.350 0.000 0.000 0.266 113 T C 1.909 176.542 174.700 -0.112 0.000 1.037 113 T CA 1.311 63.358 62.100 -0.089 0.000 1.146 113 T CB -0.904 67.887 68.868 -0.128 0.000 0.865 113 T HN 0.387 nan 8.240 nan 0.000 0.435 114 G N 0.735 109.389 108.800 -0.245 0.000 2.672 114 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 114 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 114 G C 1.247 176.008 174.900 -0.232 0.000 1.238 114 G CA 1.102 46.000 45.100 -0.338 0.000 0.791 114 G HN 0.633 nan 8.290 nan 0.000 0.606 115 W N 0.664 121.953 121.300 -0.018 0.000 2.290 115 W HA -0.148 4.512 4.660 0.000 0.000 0.311 115 W C 2.377 178.891 176.519 -0.009 0.000 1.238 115 W CA 0.749 58.087 57.345 -0.012 0.000 1.255 115 W CB -0.245 29.206 29.460 -0.014 0.000 1.145 115 W HN 0.212 nan 8.180 nan 0.000 0.506 116 D N 0.219 120.723 120.400 0.173 0.000 2.117 116 D HA -0.167 4.473 4.640 0.000 0.000 0.197 116 D C 1.946 178.285 176.300 0.065 0.000 0.987 116 D CA 1.304 55.366 54.000 0.103 0.000 0.829 116 D CB -0.200 40.638 40.800 0.063 0.000 0.961 116 D HN -0.073 nan 8.370 nan 0.000 0.460 117 I N 0.640 121.232 120.570 0.036 0.000 2.133 117 I HA -0.207 3.963 4.170 0.000 0.000 0.238 117 I C 2.662 178.803 176.117 0.040 0.000 1.074 117 I CA 0.623 61.943 61.300 0.033 0.000 1.342 117 I CB -1.255 36.752 38.000 0.013 0.000 1.053 117 I HN 0.128 nan 8.210 nan 0.000 0.404 118 L N 0.558 121.809 121.223 0.047 0.000 2.103 118 L HA -0.317 4.023 4.340 0.000 0.000 0.215 118 L C 2.651 179.575 176.870 0.091 0.000 1.080 118 L CA 1.726 56.613 54.840 0.078 0.000 0.764 118 L CB -0.658 41.483 42.059 0.135 0.000 0.890 118 L HN 0.305 nan 8.230 nan 0.000 0.435 119 K N 0.285 120.743 120.400 0.097 0.000 2.009 119 K HA -0.219 4.101 4.320 0.000 0.000 0.210 119 K C 2.068 178.703 176.600 0.057 0.000 1.049 119 K CA 1.610 57.945 56.287 0.080 0.000 0.929 119 K CB 0.015 32.561 32.500 0.075 0.000 0.714 119 K HN 0.163 nan 8.250 nan 0.000 0.440 120 I N 1.335 121.927 120.570 0.037 0.000 2.179 120 I HA -0.213 3.957 4.170 0.000 0.000 0.242 120 I C 2.593 178.715 176.117 0.009 0.000 1.088 120 I CA 1.493 62.800 61.300 0.013 0.000 1.357 120 I CB -1.931 36.058 38.000 -0.018 0.000 1.051 120 I HN 0.227 nan 8.210 nan 0.000 0.409 121 A N 1.813 124.631 122.820 -0.003 0.000 1.859 121 A HA -0.264 4.056 4.320 0.000 0.000 0.218 121 A C 2.534 180.194 177.584 0.127 0.000 1.209 121 A CA 2.251 54.267 52.037 -0.035 0.000 0.639 121 A CB -0.863 18.137 19.000 -0.001 0.000 0.835 121 A HN 0.371 nan 8.150 nan 0.000 0.450 122 R N -0.429 120.151 120.500 0.133 0.000 2.096 122 R HA -0.196 4.144 4.340 0.000 0.000 0.240 122 R C 2.187 178.567 176.300 0.133 0.000 1.139 122 R CA 1.743 57.932 56.100 0.148 0.000 0.952 122 R CB -0.555 29.810 30.300 0.108 0.000 0.854 122 R HN 0.737 nan 8.270 nan 0.000 0.436 123 E N 0.633 120.890 120.200 0.095 0.000 2.070 123 E HA -0.255 4.095 4.350 0.000 0.000 0.197 123 E C 2.129 178.790 176.600 0.102 0.000 1.004 123 E CA 1.389 57.835 56.400 0.077 0.000 0.805 123 E CB -0.235 29.494 29.700 0.050 0.000 0.744 123 E HN 0.401 nan 8.360 nan 0.000 0.451 124 A N 0.337 123.238 122.820 0.136 0.000 1.842 124 A HA -0.094 4.226 4.320 0.000 0.000 0.217 124 A C 2.005 179.729 177.584 0.232 0.000 1.206 124 A CA 2.190 54.345 52.037 0.197 0.000 0.630 124 A CB -0.610 18.553 19.000 0.271 0.000 0.839 124 A HN 0.449 nan 8.150 nan 0.000 0.447 125 G N -3.414 105.596 108.800 0.350 0.000 4.553 125 G HA2 0.202 4.162 3.960 0.000 0.000 0.222 125 G HA3 0.202 4.162 3.960 0.000 0.000 0.222 125 G C -0.150 174.827 174.900 0.128 0.000 0.795 125 G CA -0.394 44.808 45.100 0.171 0.000 1.181 125 G HN 0.228 nan 8.290 nan 0.000 0.766 126 F N 2.787 122.772 119.950 0.060 0.000 2.499 126 F HA 0.244 4.771 4.527 0.000 0.000 0.353 126 F C 1.936 177.792 175.800 0.094 0.000 1.196 126 F CA -0.424 57.620 58.000 0.074 0.000 1.244 126 F CB 0.832 39.887 39.000 0.091 0.000 1.577 126 F HN 0.199 nan 8.300 nan 0.000 0.614 127 K N -0.711 119.805 120.400 0.194 0.000 2.211 127 K HA -0.138 4.182 4.320 0.000 0.000 0.203 127 K C 0.294 177.062 176.600 0.280 0.000 1.050 127 K CA 1.343 57.762 56.287 0.220 0.000 0.945 127 K CB -0.156 32.468 32.500 0.207 0.000 0.732 127 K HN 0.410 nan 8.250 nan 0.000 0.451 128 H N 1.083 120.187 119.070 0.058 0.000 2.655 128 H HA 0.329 4.885 4.556 0.000 0.000 0.309 128 H C -0.727 174.641 175.328 0.065 0.000 1.180 128 H CA -0.478 55.597 56.048 0.045 0.000 1.087 128 H CB 0.207 29.978 29.762 0.014 0.000 1.494 128 H HN 0.103 nan 8.280 nan 0.000 0.515 129 S N -0.347 115.457 115.700 0.173 0.000 2.617 129 S HA 0.793 5.263 4.470 0.000 0.000 0.283 129 S C 0.701 175.344 174.600 0.072 0.000 1.189 129 S CA -0.215 58.060 58.200 0.126 0.000 1.036 129 S CB 1.977 65.266 63.200 0.149 0.000 1.014 129 S HN 0.613 nan 8.310 nan 0.000 0.522 130 G N 0.363 109.187 108.800 0.039 0.000 2.547 130 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 130 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 130 G C -1.490 173.396 174.900 -0.023 0.000 1.471 130 G CA -0.914 44.202 45.100 0.026 0.000 0.798 130 G HN 0.633 nan 8.290 nan 0.000 0.504 131 I N 0.909 121.445 120.570 -0.056 0.000 2.441 131 I HA 0.151 4.322 4.170 0.000 0.000 0.287 131 I C 0.670 176.749 176.117 -0.063 0.000 1.049 131 I CA -0.462 60.765 61.300 -0.122 0.000 1.381 131 I CB 1.404 39.258 38.000 -0.244 0.000 1.409 131 I HN 0.288 nan 8.210 nan 0.000 0.523 132 L N 5.986 127.174 121.223 -0.059 0.000 2.470 132 L HA 0.456 4.796 4.340 0.000 0.000 0.219 132 L C 0.572 177.429 176.870 -0.021 0.000 1.071 132 L CA 0.636 55.460 54.840 -0.027 0.000 0.850 132 L CB -0.217 41.832 42.059 -0.016 0.000 1.040 132 L HN 0.804 nan 8.230 nan 0.000 0.475 133 A N -2.346 120.457 122.820 -0.028 0.000 2.415 133 A HA 0.585 4.905 4.320 0.000 0.000 0.294 133 A C -0.948 176.641 177.584 0.008 0.000 1.019 133 A CA -0.063 51.973 52.037 -0.002 0.000 0.603 133 A CB 0.600 19.613 19.000 0.022 0.000 1.382 133 A HN -0.190 nan 8.150 nan 0.000 0.483 134 T N 0.036 114.600 114.554 0.017 0.000 3.032 134 T HA 0.722 5.072 4.350 0.000 0.000 0.312 134 T C -0.666 174.046 174.700 0.021 0.000 1.078 134 T CA 0.256 62.366 62.100 0.017 0.000 1.028 134 T CB 0.415 69.270 68.868 -0.022 0.000 1.091 134 T HN 1.639 nan 8.240 nan 0.000 0.457 135 N N 2.504 121.215 118.700 0.018 0.000 3.496 135 N HA 0.184 4.924 4.740 0.000 0.000 0.331 135 N C 0.259 175.754 175.510 -0.025 0.000 1.532 135 N CA -0.820 52.229 53.050 -0.001 0.000 0.863 135 N CB 0.540 39.032 38.487 0.008 0.000 1.927 135 N HN 0.318 nan 8.380 nan 0.000 0.529 136 Q N 0.819 120.602 119.800 -0.029 0.000 2.012 136 Q HA -0.157 4.183 4.340 0.000 0.000 0.211 136 Q C 1.409 177.378 176.000 -0.053 0.000 1.009 136 Q CA 2.503 58.290 55.803 -0.027 0.000 0.866 136 Q CB -0.477 28.244 28.738 -0.028 0.000 0.945 136 Q HN 0.499 nan 8.270 nan 0.000 0.414 137 K N -0.414 119.874 120.400 -0.188 0.000 2.286 137 K HA 0.002 4.322 4.320 0.000 0.000 0.203 137 K C 0.856 177.224 176.600 -0.387 0.000 1.045 137 K CA 0.794 56.834 56.287 -0.412 0.000 0.935 137 K CB -0.227 31.705 32.500 -0.946 0.000 0.737 137 K HN 0.355 nan 8.250 nan 0.000 0.460 138 G N -0.164 108.517 108.800 -0.198 0.000 2.315 138 G HA2 -0.091 3.869 3.960 0.000 0.000 0.296 138 G HA3 -0.091 3.869 3.960 0.000 0.000 0.296 138 G C -1.699 173.272 174.900 0.117 0.000 1.289 138 G CA -0.477 44.649 45.100 0.043 0.000 0.996 138 G HN 0.015 nan 8.290 nan 0.000 0.487 139 V N 0.633 120.616 119.914 0.115 0.000 2.364 139 V HA 0.678 4.798 4.120 0.000 0.000 0.272 139 V C 0.202 176.343 176.094 0.078 0.000 1.036 139 V CA -0.736 61.597 62.300 0.055 0.000 0.880 139 V CB 0.870 32.630 31.823 -0.104 0.000 0.991 139 V HN 1.083 nan 8.190 nan 0.000 0.460 140 L N 7.656 128.915 121.223 0.060 0.000 2.433 140 L HA 0.440 4.780 4.340 0.000 0.000 0.275 140 L C -0.206 176.561 176.870 -0.171 0.000 1.128 140 L CA 0.813 55.543 54.840 -0.183 0.000 0.875 140 L CB 1.274 43.235 42.059 -0.163 0.000 1.171 140 L HN 0.586 nan 8.230 nan 0.000 0.463 141 V N 6.084 125.872 119.914 -0.210 0.000 2.540 141 V HA 0.502 4.622 4.120 0.000 0.000 0.302 141 V C -0.458 175.553 176.094 -0.138 0.000 1.035 141 V CA -0.509 61.696 62.300 -0.159 0.000 0.873 141 V CB 1.846 33.566 31.823 -0.172 0.000 0.992 141 V HN 0.891 nan 8.190 nan 0.000 0.428 142 E N 5.258 125.408 120.200 -0.084 0.000 2.191 142 E HA 0.579 4.929 4.350 0.000 0.000 0.274 142 E C -1.526 175.025 176.600 -0.081 0.000 0.948 142 E CA -0.747 55.577 56.400 -0.128 0.000 0.802 142 E CB 1.699 31.355 29.700 -0.073 0.000 1.137 142 E HN 0.737 nan 8.360 nan 0.000 0.397 143 L N 4.651 125.821 121.223 -0.088 0.000 2.342 143 L HA 0.553 4.893 4.340 0.000 0.000 0.276 143 L C 0.040 177.073 176.870 0.272 0.000 0.997 143 L CA -0.546 54.359 54.840 0.107 0.000 0.838 143 L CB 1.427 43.494 42.059 0.014 0.000 1.224 143 L HN 0.414 nan 8.230 nan 0.000 0.416 144 R N 0.181 120.855 120.500 0.291 0.000 2.902 144 R HA 0.578 4.918 4.340 0.000 0.000 0.258 144 R C 0.612 176.945 176.300 0.055 0.000 1.071 144 R CA -0.382 55.813 56.100 0.159 0.000 1.024 144 R CB 2.158 32.512 30.300 0.090 0.000 1.184 144 R HN 0.647 nan 8.270 nan 0.000 0.492 145 T N -3.294 111.141 114.554 -0.198 0.000 2.978 145 T HA 0.203 4.553 4.350 0.000 0.000 0.248 145 T C 1.320 175.848 174.700 -0.287 0.000 1.018 145 T CA 0.453 62.325 62.100 -0.380 0.000 1.026 145 T CB 0.649 69.196 68.868 -0.535 0.000 1.032 145 T HN 0.827 nan 8.240 nan 0.000 0.485 146 G N 1.756 110.344 108.800 -0.353 0.000 2.176 146 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 146 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 146 G C 0.091 174.814 174.900 -0.294 0.000 0.979 146 G CA 0.006 44.785 45.100 -0.536 0.000 0.641 146 G HN 0.634 nan 8.290 nan 0.000 0.530 147 I N 1.714 122.150 120.570 -0.224 0.000 2.311 147 I HA 0.414 4.585 4.170 0.000 0.000 0.297 147 I C 0.762 176.809 176.117 -0.116 0.000 1.131 147 I CA -0.059 61.150 61.300 -0.152 0.000 1.289 147 I CB 0.518 38.427 38.000 -0.152 0.000 1.446 147 I HN 0.177 nan 8.210 nan 0.000 0.524 148 R N 6.908 127.355 120.500 -0.088 0.000 2.707 148 R HA 0.642 4.982 4.340 0.000 0.000 0.272 148 R C -1.629 174.664 176.300 -0.012 0.000 1.011 148 R CA -0.849 55.220 56.100 -0.050 0.000 0.893 148 R CB 2.641 32.905 30.300 -0.060 0.000 1.233 148 R HN 0.517 nan 8.270 nan 0.000 0.464 149 M N 3.708 123.321 119.600 0.021 0.000 2.204 149 M HA 0.367 4.847 4.480 0.000 0.000 0.293 149 M C -1.848 174.515 176.300 0.106 0.000 0.994 149 M CA -0.692 54.646 55.300 0.064 0.000 0.925 149 M CB 1.951 34.588 32.600 0.062 0.000 1.577 149 M HN 0.320 nan 8.290 nan 0.000 0.439 150 V N 5.104 125.106 119.914 0.146 0.000 2.380 150 V HA 0.342 4.462 4.120 0.000 0.000 0.268 150 V C -0.643 175.656 176.094 0.342 0.000 1.008 150 V CA -0.619 61.798 62.300 0.194 0.000 0.823 150 V CB 0.837 32.712 31.823 0.087 0.000 1.053 150 V HN 0.764 nan 8.190 nan 0.000 0.446 151 H N 4.098 123.339 119.070 0.285 0.000 2.463 151 H HA 0.524 5.081 4.556 0.000 0.000 0.332 151 H C -0.987 174.502 175.328 0.268 0.000 1.127 151 H CA -0.804 55.395 56.048 0.253 0.000 1.238 151 H CB 2.233 32.065 29.762 0.116 0.000 1.478 151 H HN 0.483 nan 8.280 nan 0.000 0.499 152 L N 6.069 127.179 121.223 -0.188 0.000 2.278 152 L HA 0.050 4.391 4.340 0.000 0.000 0.287 152 L C 0.418 177.210 176.870 -0.129 0.000 1.072 152 L CA -0.041 54.517 54.840 -0.470 0.000 0.819 152 L CB 0.416 42.097 42.059 -0.630 0.000 1.176 152 L HN 0.664 nan 8.230 nan 0.000 0.435 153 L N 4.570 125.751 121.223 -0.070 0.000 2.221 153 L HA 0.354 4.694 4.340 0.000 0.000 0.202 153 L C 0.515 177.339 176.870 -0.077 0.000 1.074 153 L CA 0.797 55.653 54.840 0.027 0.000 0.795 153 L CB -0.097 41.961 42.059 -0.002 0.000 0.960 153 L HN 0.759 nan 8.230 nan 0.000 0.458 154 R N -0.914 119.479 120.500 -0.178 0.000 2.572 154 R HA 0.084 4.424 4.340 0.000 0.000 0.273 154 R C 0.185 176.355 176.300 -0.218 0.000 1.168 154 R CA -0.162 55.844 56.100 -0.157 0.000 1.021 154 R CB 1.104 31.341 30.300 -0.105 0.000 1.249 154 R HN 0.007 nan 8.270 nan 0.000 0.423 155 E N 1.757 121.839 120.200 -0.197 0.000 2.216 155 E HA 0.022 4.372 4.350 0.000 0.000 0.192 155 E C -0.553 175.970 176.600 -0.129 0.000 0.988 155 E CA 1.268 57.552 56.400 -0.192 0.000 0.834 155 E CB 0.373 29.981 29.700 -0.153 0.000 0.772 155 E HN 0.510 nan 8.360 nan 0.000 0.479 156 S N -1.729 113.911 115.700 -0.099 0.000 2.552 156 S HA 0.269 4.739 4.470 0.000 0.000 0.272 156 S C -0.056 174.510 174.600 -0.057 0.000 1.150 156 S CA -0.547 57.612 58.200 -0.069 0.000 0.849 156 S CB 0.502 63.670 63.200 -0.054 0.000 1.113 156 S HN 0.071 nan 8.310 nan 0.000 0.458 157 N N 1.559 120.232 118.700 -0.045 0.000 2.184 157 N HA -0.178 4.562 4.740 0.000 0.000 0.190 157 N C 2.007 177.497 175.510 -0.034 0.000 1.011 157 N CA 2.153 55.181 53.050 -0.037 0.000 0.867 157 N CB -0.608 37.862 38.487 -0.028 0.000 0.993 157 N HN 0.928 nan 8.380 nan 0.000 0.433 158 T N -1.400 113.135 114.554 -0.033 0.000 2.746 158 T HA -0.195 4.156 4.350 0.000 0.000 0.267 158 T C 0.873 175.555 174.700 -0.031 0.000 1.039 158 T CA 0.554 62.637 62.100 -0.028 0.000 1.142 158 T CB -0.481 68.371 68.868 -0.026 0.000 0.866 158 T HN 0.340 nan 8.240 nan 0.000 0.444 159 E N 1.261 121.438 120.200 -0.039 0.000 2.492 159 E HA 0.031 4.381 4.350 0.000 0.000 0.266 159 E C -0.288 176.289 176.600 -0.037 0.000 1.047 159 E CA -0.137 56.238 56.400 -0.041 0.000 0.968 159 E CB 0.358 30.024 29.700 -0.055 0.000 0.960 159 E HN 0.272 nan 8.360 nan 0.000 0.452 160 R N 2.732 123.213 120.500 -0.032 0.000 2.513 160 R HA 0.292 4.632 4.340 0.000 0.000 0.301 160 R C -1.711 174.572 176.300 -0.028 0.000 0.968 160 R CA -0.628 55.455 56.100 -0.029 0.000 0.872 160 R CB 1.720 32.005 30.300 -0.024 0.000 1.177 160 R HN 0.285 nan 8.270 nan 0.000 0.444 161 V N 4.922 124.818 119.914 -0.030 0.000 2.339 161 V HA 0.115 4.235 4.120 0.000 0.000 0.261 161 V C 0.021 176.099 176.094 -0.027 0.000 1.058 161 V CA -0.718 61.565 62.300 -0.028 0.000 0.897 161 V CB 0.687 32.489 31.823 -0.035 0.000 1.052 161 V HN 0.790 nan 8.190 nan 0.000 0.480 162 D N 4.710 125.097 120.400 -0.022 0.000 2.703 162 D HA -0.127 4.513 4.640 0.000 0.000 0.225 162 D C 1.144 177.429 176.300 -0.026 0.000 1.119 162 D CA 0.397 54.385 54.000 -0.021 0.000 0.845 162 D CB 0.990 41.780 40.800 -0.016 0.000 1.182 162 D HN 0.530 nan 8.370 nan 0.000 0.493 163 K N 2.407 122.792 120.400 -0.024 0.000 2.362 163 K HA -0.047 4.273 4.320 0.000 0.000 0.200 163 K C 1.209 177.792 176.600 -0.028 0.000 1.046 163 K CA 1.066 57.337 56.287 -0.027 0.000 0.952 163 K CB 0.070 32.556 32.500 -0.022 0.000 0.753 163 K HN 0.365 nan 8.250 nan 0.000 0.466 164 D N 0.326 120.711 120.400 -0.024 0.000 2.301 164 D HA -0.033 4.607 4.640 0.000 0.000 0.206 164 D C 1.651 177.934 176.300 -0.028 0.000 0.979 164 D CA 0.522 54.508 54.000 -0.024 0.000 0.874 164 D CB 0.207 40.997 40.800 -0.018 0.000 0.968 164 D HN -0.014 nan 8.370 nan 0.000 0.510 165 K N 0.423 120.806 120.400 -0.029 0.000 2.097 165 K HA -0.025 4.295 4.320 0.000 0.000 0.205 165 K C 1.797 178.364 176.600 -0.055 0.000 1.050 165 K CA 0.780 57.047 56.287 -0.034 0.000 0.938 165 K CB -0.278 32.208 32.500 -0.023 0.000 0.718 165 K HN 0.073 nan 8.250 nan 0.000 0.442 166 I N 1.924 122.461 120.570 -0.055 0.000 2.099 166 I HA -0.325 3.845 4.170 0.000 0.000 0.239 166 I C 2.030 178.106 176.117 -0.070 0.000 1.066 166 I CA 1.934 63.193 61.300 -0.069 0.000 1.324 166 I CB -1.417 36.547 38.000 -0.060 0.000 1.037 166 I HN 0.286 nan 8.210 nan 0.000 0.401 167 K N 1.472 121.841 120.400 -0.053 0.000 2.218 167 K HA -0.168 4.152 4.320 0.000 0.000 0.205 167 K C 1.644 178.214 176.600 -0.050 0.000 1.046 167 K CA 2.137 58.395 56.287 -0.047 0.000 0.933 167 K CB -1.333 31.146 32.500 -0.034 0.000 0.728 167 K HN 0.495 nan 8.250 nan 0.000 0.454 168 T N -0.573 113.950 114.554 -0.052 0.000 2.894 168 T HA 0.077 4.427 4.350 0.000 0.000 0.258 168 T C 1.957 176.612 174.700 -0.075 0.000 1.043 168 T CA 0.791 62.860 62.100 -0.052 0.000 1.141 168 T CB -0.520 68.323 68.868 -0.041 0.000 0.873 168 T HN 0.125 nan 8.240 nan 0.000 0.449 169 L N 1.300 122.459 121.223 -0.108 0.000 2.079 169 L HA -0.045 4.296 4.340 0.000 0.000 0.210 169 L C 2.890 179.684 176.870 -0.127 0.000 1.081 169 L CA 1.084 55.827 54.840 -0.161 0.000 0.752 169 L CB -0.630 41.296 42.059 -0.221 0.000 0.896 169 L HN 0.229 nan 8.230 nan 0.000 0.433 170 V N -0.475 119.375 119.914 -0.105 0.000 2.626 170 V HA -0.246 3.874 4.120 0.000 0.000 0.252 170 V C 1.859 177.916 176.094 -0.062 0.000 1.067 170 V CA 2.095 64.341 62.300 -0.090 0.000 1.081 170 V CB -0.438 31.334 31.823 -0.084 0.000 0.686 170 V HN 0.541 nan 8.190 nan 0.000 0.468 171 N N -0.102 118.565 118.700 -0.055 0.000 2.109 171 N HA -0.105 4.635 4.740 0.000 0.000 0.188 171 N C 1.769 177.258 175.510 -0.035 0.000 1.034 171 N CA 1.512 54.539 53.050 -0.038 0.000 0.846 171 N CB -0.155 38.312 38.487 -0.032 0.000 1.010 171 N HN 0.445 nan 8.380 nan 0.000 0.425 172 V N 1.197 121.085 119.914 -0.043 0.000 2.343 172 V HA -0.275 3.845 4.120 0.000 0.000 0.247 172 V C 2.564 178.638 176.094 -0.033 0.000 1.051 172 V CA 1.239 63.518 62.300 -0.035 0.000 1.036 172 V CB -0.819 30.982 31.823 -0.037 0.000 0.654 172 V HN 0.466 nan 8.190 nan 0.000 0.451 173 C N 0.550 119.822 119.300 -0.046 0.000 2.376 173 C HA -0.218 4.242 4.460 0.000 0.000 0.275 173 C C 2.819 177.800 174.990 -0.014 0.000 1.200 173 C CA 1.660 60.659 59.018 -0.032 0.000 1.756 173 C CB -1.490 26.221 27.740 -0.047 0.000 2.050 173 C HN 0.630 nan 8.230 nan 0.000 0.460 174 N N -0.066 118.625 118.700 -0.015 0.000 2.223 174 N HA -0.136 4.604 4.740 0.000 0.000 0.185 174 N C 1.787 177.293 175.510 -0.007 0.000 1.016 174 N CA 1.088 54.136 53.050 -0.003 0.000 0.863 174 N CB -0.424 38.061 38.487 -0.003 0.000 0.983 174 N HN 0.698 nan 8.380 nan 0.000 0.429 175 E N 0.729 120.921 120.200 -0.013 0.000 2.047 175 E HA -0.092 4.259 4.350 0.000 0.000 0.191 175 E C 1.864 178.453 176.600 -0.017 0.000 0.987 175 E CA 0.732 57.124 56.400 -0.015 0.000 0.799 175 E CB 0.232 29.922 29.700 -0.016 0.000 0.752 175 E HN -0.008 nan 8.360 nan 0.000 0.449 176 V N 1.393 121.297 119.914 -0.017 0.000 2.407 176 V HA -0.245 3.875 4.120 0.000 0.000 0.248 176 V C 2.390 178.470 176.094 -0.023 0.000 1.055 176 V CA 1.386 63.673 62.300 -0.021 0.000 1.049 176 V CB -0.504 31.310 31.823 -0.015 0.000 0.662 176 V HN 0.328 nan 8.190 nan 0.000 0.455 177 L N 0.929 122.145 121.223 -0.012 0.000 2.027 177 L HA -0.023 4.317 4.340 0.000 0.000 0.206 177 L C 2.496 179.358 176.870 -0.013 0.000 1.074 177 L CA 2.291 57.126 54.840 -0.007 0.000 0.745 177 L CB -0.982 41.083 42.059 0.010 0.000 0.898 177 L HN 0.208 nan 8.230 nan 0.000 0.433 178 A N -0.596 122.217 122.820 -0.012 0.000 1.908 178 A HA -0.224 4.096 4.320 0.000 0.000 0.218 178 A C 2.460 180.027 177.584 -0.028 0.000 1.181 178 A CA 1.773 53.801 52.037 -0.015 0.000 0.627 178 A CB -0.579 18.414 19.000 -0.011 0.000 0.818 178 A HN 0.478 nan 8.150 nan 0.000 0.445 179 R N -1.026 119.452 120.500 -0.035 0.000 2.115 179 R HA -0.082 4.258 4.340 0.000 0.000 0.230 179 R C 2.372 178.628 176.300 -0.073 0.000 1.111 179 R CA 0.911 56.981 56.100 -0.049 0.000 0.976 179 R CB -0.497 29.774 30.300 -0.049 0.000 0.870 179 R HN 0.558 nan 8.270 nan 0.000 0.445 180 G N 1.775 110.531 108.800 -0.074 0.000 2.433 180 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 180 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 180 G C 1.270 176.116 174.900 -0.089 0.000 1.186 180 G CA 0.461 45.499 45.100 -0.103 0.000 0.779 180 G HN 0.158 nan 8.290 nan 0.000 0.543 181 K N 0.483 120.853 120.400 -0.051 0.000 2.074 181 K HA -0.178 4.142 4.320 0.000 0.000 0.209 181 K C 2.394 178.954 176.600 -0.067 0.000 1.048 181 K CA 1.441 57.701 56.287 -0.044 0.000 0.926 181 K CB -0.676 31.811 32.500 -0.022 0.000 0.713 181 K HN 0.550 nan 8.250 nan 0.000 0.444 182 Q N 1.317 121.081 119.800 -0.058 0.000 1.998 182 Q HA -0.207 4.133 4.340 0.000 0.000 0.209 182 Q C 1.944 177.911 176.000 -0.055 0.000 1.002 182 Q CA 1.784 57.555 55.803 -0.053 0.000 0.858 182 Q CB 0.068 28.780 28.738 -0.044 0.000 0.932 182 Q HN 0.061 nan 8.270 nan 0.000 0.416 183 K N 0.134 120.492 120.400 -0.070 0.000 2.160 183 K HA -0.196 4.124 4.320 0.000 0.000 0.206 183 K C 1.985 178.647 176.600 0.103 0.000 1.047 183 K CA 1.432 57.698 56.287 -0.035 0.000 0.930 183 K CB -0.411 31.940 32.500 -0.248 0.000 0.720 183 K HN 0.449 nan 8.250 nan 0.000 0.450 184 M N 0.982 120.572 119.600 -0.016 0.000 2.067 184 M HA -0.183 4.297 4.480 0.000 0.000 0.260 184 M C 1.612 177.639 176.300 -0.455 0.000 1.069 184 M CA 1.548 56.728 55.300 -0.200 0.000 1.117 184 M CB -0.160 32.275 32.600 -0.277 0.000 1.334 184 M HN 0.133 nan 8.290 nan 0.000 0.407 185 N N 0.569 119.112 118.700 -0.263 0.000 2.166 185 N HA -0.146 4.595 4.740 0.000 0.000 0.186 185 N C 1.766 177.201 175.510 -0.125 0.000 1.019 185 N CA 1.271 54.202 53.050 -0.198 0.000 0.856 185 N CB -0.488 37.937 38.487 -0.104 0.000 0.993 185 N HN 0.395 nan 8.380 nan 0.000 0.426 186 L N 0.605 121.791 121.223 -0.062 0.000 1.990 186 L HA -0.196 4.145 4.340 0.000 0.000 0.213 186 L C 2.360 179.223 176.870 -0.013 0.000 1.072 186 L CA 0.904 55.739 54.840 -0.009 0.000 0.755 186 L CB -0.535 41.549 42.059 0.042 0.000 0.889 186 L HN 0.155 nan 8.230 nan 0.000 0.432 187 L N 0.020 121.236 121.223 -0.012 0.000 2.191 187 L HA -0.206 4.134 4.340 0.000 0.000 0.212 187 L C 2.444 179.304 176.870 -0.017 0.000 1.103 187 L CA 1.705 56.533 54.840 -0.021 0.000 0.769 187 L CB -0.741 41.295 42.059 -0.038 0.000 0.908 187 L HN 0.152 nan 8.230 nan 0.000 0.438 188 K N -0.453 119.902 120.400 -0.074 0.000 2.009 188 K HA -0.202 4.118 4.320 0.000 0.000 0.210 188 K C 1.694 178.280 176.600 -0.023 0.000 1.049 188 K CA 1.964 58.255 56.287 0.006 0.000 0.929 188 K CB -0.172 32.308 32.500 -0.034 0.000 0.714 188 K HN 0.409 nan 8.250 nan 0.000 0.440 189 D N 1.156 121.538 120.400 -0.030 0.000 2.084 189 D HA -0.189 4.451 4.640 0.000 0.000 0.194 189 D C 1.996 178.279 176.300 -0.029 0.000 0.990 189 D CA 0.739 54.726 54.000 -0.022 0.000 0.826 189 D CB -0.364 40.427 40.800 -0.016 0.000 0.971 189 D HN 0.154 nan 8.370 nan 0.000 0.453 190 L N 0.548 121.753 121.223 -0.031 0.000 2.137 190 L HA -0.158 4.182 4.340 0.000 0.000 0.213 190 L C 2.406 179.240 176.870 -0.060 0.000 1.085 190 L CA 1.080 55.900 54.840 -0.034 0.000 0.760 190 L CB -0.833 41.211 42.059 -0.025 0.000 0.893 190 L HN 0.150 nan 8.230 nan 0.000 0.434 191 L N -1.213 119.950 121.223 -0.101 0.000 2.270 191 L HA -0.047 4.293 4.340 0.000 0.000 0.210 191 L C 1.624 178.441 176.870 -0.088 0.000 1.104 191 L CA 0.228 54.977 54.840 -0.151 0.000 0.804 191 L CB -0.129 41.739 42.059 -0.318 0.000 0.937 191 L HN 0.325 nan 8.230 nan 0.000 0.450 192 S N 0.000 115.667 115.700 -0.055 0.000 2.498 192 S HA 0.000 4.470 4.470 0.000 0.000 0.327 192 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 192 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517