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 3hc0_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITCKASQNVG INVAWYQQKP GKAPKSLISS DATA SEQUENCE ASYRYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYFCQQ YDTYPFTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.323 176.300 0.038 0.000 2.045 1 D CA 0.000 54.029 54.000 0.048 0.000 0.868 1 D CB 0.000 40.834 40.800 0.057 0.000 0.688 2 I N 1.267 121.856 120.570 0.033 0.000 2.352 2 I HA 0.151 4.321 4.170 0.000 0.000 0.290 2 I C 0.110 176.241 176.117 0.024 0.000 1.036 2 I CA -0.371 60.940 61.300 0.017 0.000 1.336 2 I CB 0.614 38.608 38.000 -0.010 0.000 1.407 2 I HN 0.026 nan 8.210 nan 0.000 0.497 3 Q N 6.304 126.122 119.800 0.030 0.000 2.267 3 Q HA 0.431 4.771 4.340 0.000 0.000 0.255 3 Q C -0.699 175.322 176.000 0.034 0.000 0.923 3 Q CA 0.042 55.870 55.803 0.041 0.000 0.925 3 Q CB 1.248 30.014 28.738 0.046 0.000 1.195 3 Q HN 0.408 nan 8.270 nan 0.000 0.417 4 M N 2.410 122.032 119.600 0.038 0.000 2.066 4 M HA 0.331 4.811 4.480 0.000 0.000 0.340 4 M C -0.813 175.526 176.300 0.064 0.000 1.053 4 M CA -0.259 55.058 55.300 0.028 0.000 0.983 4 M CB 0.905 33.494 32.600 -0.017 0.000 1.520 4 M HN 0.427 nan 8.290 nan 0.000 0.428 5 T N 3.633 118.230 114.554 0.073 0.000 2.772 5 T HA 0.455 4.805 4.350 0.000 0.000 0.288 5 T C 0.155 174.919 174.700 0.107 0.000 0.994 5 T CA -0.616 61.536 62.100 0.087 0.000 0.951 5 T CB 1.305 70.219 68.868 0.075 0.000 0.933 5 T HN 0.485 nan 8.240 nan 0.000 0.447 6 Q N 1.699 121.571 119.800 0.119 0.000 2.230 6 Q HA 0.632 4.972 4.340 0.000 0.000 0.248 6 Q C -0.491 175.587 176.000 0.129 0.000 0.915 6 Q CA -0.625 55.271 55.803 0.155 0.000 0.900 6 Q CB 1.325 30.168 28.738 0.174 0.000 1.229 6 Q HN 0.538 nan 8.270 nan 0.000 0.439 7 S N 2.431 118.214 115.700 0.137 0.000 2.538 7 S HA 0.545 5.015 4.470 0.000 0.000 0.288 7 S C -2.441 172.216 174.600 0.095 0.000 1.108 7 S CA -1.172 57.088 58.200 0.099 0.000 0.971 7 S CB 1.706 64.954 63.200 0.080 0.000 1.041 7 S HN 0.456 nan 8.310 nan 0.000 0.483 8 P HA 0.339 nan 4.420 nan 0.000 0.277 8 P C 0.225 177.570 177.300 0.075 0.000 1.271 8 P CA -0.449 62.691 63.100 0.067 0.000 0.795 8 P CB 0.579 32.312 31.700 0.056 0.000 1.101 9 S N -1.246 114.492 115.700 0.064 0.000 2.436 9 S HA 0.026 4.496 4.470 0.000 0.000 0.228 9 S C 0.961 175.598 174.600 0.063 0.000 1.014 9 S CA 0.772 59.008 58.200 0.061 0.000 0.950 9 S CB -0.347 62.884 63.200 0.052 0.000 0.784 9 S HN 0.755 nan 8.310 nan 0.000 0.504 10 S N -0.270 115.471 115.700 0.068 0.000 2.570 10 S HA 0.745 5.215 4.470 0.000 0.000 0.270 10 S C -1.305 173.348 174.600 0.088 0.000 1.149 10 S CA -0.949 57.302 58.200 0.085 0.000 0.837 10 S CB 1.927 65.175 63.200 0.079 0.000 1.124 10 S HN 0.225 nan 8.310 nan 0.000 0.465 11 L N 1.660 122.952 121.223 0.116 0.000 2.493 11 L HA 0.739 5.079 4.340 0.000 0.000 0.265 11 L C -0.948 176.020 176.870 0.164 0.000 0.954 11 L CA -0.299 54.610 54.840 0.115 0.000 0.844 11 L CB 2.186 44.304 42.059 0.097 0.000 1.302 11 L HN 1.085 nan 8.230 nan 0.000 0.405 12 S N 3.717 119.516 115.700 0.166 0.000 2.451 12 S HA 0.966 5.436 4.470 0.000 0.000 0.301 12 S C -0.505 174.208 174.600 0.189 0.000 1.116 12 S CA -0.019 58.312 58.200 0.218 0.000 1.093 12 S CB 1.848 65.206 63.200 0.264 0.000 1.017 12 S HN 0.990 nan 8.310 nan 0.000 0.482 13 A N 2.553 125.520 122.820 0.245 0.000 2.569 13 A HA 0.887 5.207 4.320 0.000 0.000 0.290 13 A C -0.430 177.320 177.584 0.277 0.000 1.136 13 A CA -0.878 51.285 52.037 0.210 0.000 0.710 13 A CB 1.476 20.564 19.000 0.147 0.000 1.303 13 A HN 0.831 nan 8.150 nan 0.000 0.413 14 S N -0.593 115.218 115.700 0.186 0.000 2.607 14 S HA 0.572 5.042 4.470 0.000 0.000 0.303 14 S C -0.165 174.540 174.600 0.174 0.000 1.086 14 S CA -0.588 57.725 58.200 0.189 0.000 0.995 14 S CB 1.633 64.884 63.200 0.085 0.000 1.084 14 S HN 0.772 nan 8.310 nan 0.000 0.507 15 V N 2.178 122.213 119.914 0.202 0.000 2.644 15 V HA 0.322 4.442 4.120 0.000 0.000 0.305 15 V C 1.528 177.638 176.094 0.027 0.000 1.053 15 V CA 1.792 64.151 62.300 0.098 0.000 1.186 15 V CB -0.092 31.799 31.823 0.113 0.000 0.895 15 V HN 1.324 nan 8.190 nan 0.000 0.490 16 G N 3.668 112.455 108.800 -0.022 0.000 2.234 16 G HA2 -0.192 3.768 3.960 0.000 0.000 0.235 16 G HA3 -0.192 3.768 3.960 0.000 0.000 0.235 16 G C -0.039 174.832 174.900 -0.048 0.000 0.997 16 G CA 0.059 45.138 45.100 -0.035 0.000 0.623 16 G HN 0.683 nan 8.290 nan 0.000 0.514 17 D N 0.420 120.794 120.400 -0.042 0.000 2.382 17 D HA 0.430 5.070 4.640 0.000 0.000 0.240 17 D C 0.862 177.107 176.300 -0.092 0.000 1.146 17 D CA -0.120 53.851 54.000 -0.049 0.000 0.897 17 D CB 0.640 41.427 40.800 -0.023 0.000 1.197 17 D HN 0.475 nan 8.370 nan 0.000 0.432 18 R N 1.188 121.636 120.500 -0.086 0.000 2.265 18 R HA 0.410 4.750 4.340 0.000 0.000 0.314 18 R C -1.324 174.908 176.300 -0.113 0.000 1.053 18 R CA -0.430 55.602 56.100 -0.113 0.000 0.931 18 R CB 0.440 30.684 30.300 -0.093 0.000 1.024 18 R HN 0.151 nan 8.270 nan 0.000 0.457 19 V N 3.797 123.617 119.914 -0.157 0.000 2.604 19 V HA 0.394 4.514 4.120 0.000 0.000 0.305 19 V C -0.463 175.523 176.094 -0.181 0.000 1.043 19 V CA -0.628 61.580 62.300 -0.155 0.000 0.888 19 V CB 2.282 33.990 31.823 -0.191 0.000 0.995 19 V HN 0.859 nan 8.190 nan 0.000 0.429 20 T N 5.919 120.389 114.554 -0.140 0.000 2.848 20 T HA 0.707 5.057 4.350 0.000 0.000 0.285 20 T C -0.563 174.065 174.700 -0.119 0.000 0.995 20 T CA -0.206 61.807 62.100 -0.145 0.000 0.970 20 T CB 1.219 70.031 68.868 -0.093 0.000 0.976 20 T HN 0.388 nan 8.240 nan 0.000 0.441 21 I N 3.083 123.555 120.570 -0.164 0.000 2.465 21 I HA 0.492 4.662 4.170 0.000 0.000 0.291 21 I C 0.507 176.644 176.117 0.034 0.000 1.014 21 I CA -0.793 60.472 61.300 -0.058 0.000 1.093 21 I CB 2.309 40.262 38.000 -0.077 0.000 1.267 21 I HN 0.675 nan 8.210 nan 0.000 0.431 22 T N 1.516 116.173 114.554 0.172 0.000 2.942 22 T HA 0.630 4.980 4.350 0.000 0.000 0.289 22 T C -0.825 174.104 174.700 0.382 0.000 1.044 22 T CA -0.795 61.464 62.100 0.265 0.000 1.023 22 T CB 1.955 70.911 68.868 0.146 0.000 1.123 22 T HN 0.683 nan 8.240 nan 0.000 0.512 23 C N 2.237 121.777 119.300 0.401 0.000 2.551 23 C HA 0.797 5.257 4.460 0.000 0.000 0.332 23 C C -1.030 174.117 174.990 0.261 0.000 1.139 23 C CA -0.728 58.468 59.018 0.296 0.000 1.328 23 C CB 0.545 28.405 27.740 0.199 0.000 1.903 23 C HN 1.180 nan 8.230 nan 0.000 0.459 24 K N 4.524 125.027 120.400 0.172 0.000 2.307 24 K HA 0.777 5.097 4.320 0.000 0.000 0.263 24 K C -0.282 176.391 176.600 0.122 0.000 0.973 24 K CA -0.050 56.323 56.287 0.142 0.000 0.846 24 K CB 1.357 33.912 32.500 0.092 0.000 1.100 24 K HN 0.890 nan 8.250 nan 0.000 0.438 25 A N 2.918 125.829 122.820 0.151 0.000 2.331 25 A HA 0.292 4.612 4.320 0.000 0.000 0.283 25 A C 0.926 178.549 177.584 0.065 0.000 1.142 25 A CA 0.031 52.125 52.037 0.095 0.000 0.812 25 A CB 0.394 19.471 19.000 0.129 0.000 1.074 25 A HN 0.983 nan 8.150 nan 0.000 0.497 26 S N 1.543 117.268 115.700 0.042 0.000 2.481 26 S HA 0.001 4.471 4.470 0.000 0.000 0.231 26 S C 0.599 175.216 174.600 0.028 0.000 0.996 26 S CA 0.916 59.136 58.200 0.034 0.000 0.942 26 S CB -0.196 63.023 63.200 0.031 0.000 0.768 26 S HN 0.768 nan 8.310 nan 0.000 0.520 27 Q N 0.203 120.018 119.800 0.026 0.000 2.456 27 Q HA 0.387 4.727 4.340 0.000 0.000 0.284 27 Q C -1.384 174.631 176.000 0.026 0.000 1.061 27 Q CA -0.827 54.988 55.803 0.019 0.000 0.799 27 Q CB 1.255 29.998 28.738 0.010 0.000 1.445 27 Q HN 0.331 nan 8.270 nan 0.000 0.411 28 N N -0.004 118.708 118.700 0.020 0.000 2.411 28 N HA 0.062 4.802 4.740 0.000 0.000 0.261 28 N C 0.141 175.657 175.510 0.011 0.000 1.248 28 N CA 0.145 53.211 53.050 0.026 0.000 0.885 28 N CB 0.582 39.075 38.487 0.010 0.000 1.062 28 N HN 0.400 nan 8.380 nan 0.000 0.471 29 V N 1.163 121.099 119.914 0.036 0.000 3.166 29 V HA 0.544 4.664 4.120 0.000 0.000 0.332 29 V C 1.163 177.223 176.094 -0.056 0.000 1.434 29 V CA 0.192 62.456 62.300 -0.061 0.000 1.121 29 V CB -0.541 31.182 31.823 -0.166 0.000 1.062 29 V HN 0.887 nan 8.190 nan 0.000 0.489 30 G N 3.070 111.891 108.800 0.036 0.000 2.561 30 G HA2 -0.347 3.613 3.960 0.000 0.000 0.289 30 G HA3 -0.347 3.613 3.960 0.000 0.000 0.289 30 G C 0.533 175.503 174.900 0.117 0.000 1.169 30 G CA 1.036 46.153 45.100 0.029 0.000 0.980 30 G HN 1.505 nan 8.290 nan 0.000 0.550 31 I N -1.736 118.847 120.570 0.022 0.000 3.927 31 I HA 0.446 4.616 4.170 0.000 0.000 0.332 31 I C 0.344 176.358 176.117 -0.173 0.000 1.485 31 I CA -0.176 61.160 61.300 0.060 0.000 1.131 31 I CB 0.038 38.082 38.000 0.073 0.000 1.092 31 I HN 0.254 nan 8.210 nan 0.000 0.410 32 N N 1.591 120.035 118.700 -0.426 0.000 3.245 32 N HA 0.357 5.097 4.740 0.000 0.000 0.296 32 N C -1.004 173.704 175.510 -1.337 0.000 1.254 32 N CA -0.121 52.301 53.050 -1.046 0.000 1.190 32 N CB 0.868 38.731 38.487 -1.039 0.000 1.460 32 N HN 0.161 nan 8.380 nan 0.000 0.538 33 V N 0.606 120.042 119.914 -0.796 0.000 2.841 33 V HA 0.806 4.926 4.120 0.000 0.000 0.310 33 V C -0.520 175.447 176.094 -0.213 0.000 1.090 33 V CA -0.898 61.015 62.300 -0.645 0.000 0.930 33 V CB 1.860 33.024 31.823 -1.098 0.000 1.014 33 V HN 0.329 nan 8.190 nan 0.000 0.425 34 A N 2.973 125.670 122.820 -0.205 0.000 2.423 34 A HA 0.962 5.282 4.320 0.000 0.000 0.304 34 A C -2.034 175.311 177.584 -0.399 0.000 1.104 34 A CA -0.576 51.365 52.037 -0.160 0.000 0.757 34 A CB 1.449 20.405 19.000 -0.074 0.000 1.313 34 A HN 0.779 nan 8.150 nan 0.000 0.423 35 W N -0.385 120.715 121.300 -0.333 0.000 2.819 35 W HA 0.698 5.358 4.660 0.000 0.000 0.337 35 W C -1.276 174.972 176.519 -0.452 0.000 1.077 35 W CA 0.040 57.261 57.345 -0.206 0.000 1.226 35 W CB 1.675 31.137 29.460 0.002 0.000 1.419 35 W HN 0.624 nan 8.180 nan 0.000 0.502 36 Y N 0.664 121.284 120.300 0.535 0.000 2.576 36 Y HA 0.425 4.975 4.550 0.000 0.000 0.346 36 Y C -0.250 175.856 175.900 0.343 0.000 1.018 36 Y CA -1.478 56.843 58.100 0.370 0.000 1.050 36 Y CB 2.169 40.821 38.460 0.321 0.000 1.280 36 Y HN 0.306 nan 8.280 nan 0.000 0.474 37 Q N 2.199 122.166 119.800 0.278 0.000 2.337 37 Q HA 0.476 4.816 4.340 0.000 0.000 0.266 37 Q C -1.673 174.339 176.000 0.020 0.000 1.023 37 Q CA -0.825 54.928 55.803 -0.083 0.000 0.829 37 Q CB 2.278 30.898 28.738 -0.196 0.000 1.306 37 Q HN 0.833 nan 8.270 nan 0.000 0.449 38 Q N 2.964 122.755 119.800 -0.014 0.000 2.331 38 Q HA 0.423 4.763 4.340 0.000 0.000 0.272 38 Q C -1.628 174.382 176.000 0.016 0.000 1.062 38 Q CA -0.606 55.233 55.803 0.060 0.000 0.806 38 Q CB 1.948 30.802 28.738 0.194 0.000 1.312 38 Q HN 0.540 nan 8.270 nan 0.000 0.431 39 K N 3.192 123.604 120.400 0.021 0.000 2.156 39 K HA 0.522 4.842 4.320 0.000 0.000 0.250 39 K C -2.554 174.070 176.600 0.039 0.000 0.955 39 K CA -2.055 54.251 56.287 0.031 0.000 0.855 39 K CB 1.392 33.910 32.500 0.030 0.000 1.101 39 K HN 0.412 nan 8.250 nan 0.000 0.434 40 P HA -0.072 nan 4.420 nan 0.000 0.261 40 P C 0.496 177.811 177.300 0.026 0.000 1.183 40 P CA 1.058 64.183 63.100 0.042 0.000 0.761 40 P CB 0.332 32.058 31.700 0.044 0.000 0.785 41 G N 1.373 110.184 108.800 0.019 0.000 2.179 41 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 41 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 41 G C 0.109 175.007 174.900 -0.002 0.000 0.977 41 G CA -0.012 45.092 45.100 0.006 0.000 0.641 41 G HN 0.510 nan 8.290 nan 0.000 0.533 42 K N 0.109 120.508 120.400 -0.001 0.000 2.340 42 K HA 0.811 5.131 4.320 0.000 0.000 0.244 42 K C 0.469 177.055 176.600 -0.024 0.000 0.973 42 K CA -0.086 56.196 56.287 -0.009 0.000 0.828 42 K CB 1.866 34.367 32.500 0.002 0.000 1.226 42 K HN 0.643 nan 8.250 nan 0.000 0.437 43 A N 2.539 125.339 122.820 -0.034 0.000 2.425 43 A HA 0.384 4.704 4.320 0.000 0.000 0.242 43 A C -2.113 175.444 177.584 -0.045 0.000 1.077 43 A CA -0.770 51.232 52.037 -0.058 0.000 0.781 43 A CB -0.667 18.299 19.000 -0.058 0.000 1.020 43 A HN 0.340 nan 8.150 nan 0.000 0.494 44 P HA 0.218 nan 4.420 nan 0.000 0.269 44 P C -0.762 176.562 177.300 0.040 0.000 1.215 44 P CA 0.111 63.200 63.100 -0.019 0.000 0.780 44 P CB 0.413 32.029 31.700 -0.141 0.000 0.898 45 K N 0.777 121.245 120.400 0.113 0.000 2.345 45 K HA 0.391 4.711 4.320 0.000 0.000 0.255 45 K C -0.158 176.561 176.600 0.200 0.000 0.934 45 K CA -0.636 55.710 56.287 0.098 0.000 0.801 45 K CB 1.550 34.068 32.500 0.030 0.000 1.137 45 K HN 0.466 nan 8.250 nan 0.000 0.424 46 S N 2.790 118.589 115.700 0.164 0.000 2.565 46 S HA 0.273 4.743 4.470 0.000 0.000 0.276 46 S C 0.730 175.396 174.600 0.110 0.000 1.326 46 S CA -0.585 57.704 58.200 0.148 0.000 1.045 46 S CB 0.663 63.800 63.200 -0.105 0.000 0.918 46 S HN 0.603 nan 8.310 nan 0.000 0.505 47 L N 1.217 122.518 121.223 0.130 0.000 2.588 47 L HA 0.464 4.804 4.340 0.000 0.000 0.194 47 L C -0.162 176.796 176.870 0.147 0.000 1.070 47 L CA -0.000 54.876 54.840 0.061 0.000 0.852 47 L CB 0.093 42.102 42.059 -0.082 0.000 1.199 47 L HN 0.521 nan 8.230 nan 0.000 0.486 48 I N -0.510 120.136 120.570 0.128 0.000 2.608 48 I HA 0.372 4.542 4.170 0.000 0.000 0.295 48 I C -0.471 175.574 176.117 -0.120 0.000 1.049 48 I CA -0.192 61.128 61.300 0.033 0.000 1.063 48 I CB 1.831 39.945 38.000 0.190 0.000 1.248 48 I HN -0.090 nan 8.210 nan 0.000 0.424 49 S N 2.655 118.179 115.700 -0.292 0.000 2.526 49 S HA 0.467 4.937 4.470 0.000 0.000 0.293 49 S C 0.184 174.759 174.600 -0.041 0.000 1.092 49 S CA -0.146 57.852 58.200 -0.337 0.000 0.980 49 S CB 1.142 63.824 63.200 -0.864 0.000 1.048 49 S HN 0.779 nan 8.310 nan 0.000 0.483 50 S N 2.641 118.385 115.700 0.074 0.000 3.631 50 S HA -0.198 4.272 4.470 0.000 0.000 0.366 50 S C 1.016 175.667 174.600 0.085 0.000 0.993 50 S CA 1.440 59.693 58.200 0.089 0.000 1.167 50 S CB -1.952 61.269 63.200 0.034 0.000 0.909 50 S HN 2.451 nan 8.310 nan 0.000 0.478 51 A N -1.044 121.834 122.820 0.098 0.000 3.275 51 A HA -0.296 4.024 4.320 0.000 0.000 0.241 51 A C 1.632 179.356 177.584 0.233 0.000 0.607 51 A CA 2.358 54.524 52.037 0.215 0.000 1.181 51 A CB -2.529 16.652 19.000 0.301 0.000 1.304 51 A HN 2.280 nan 8.150 nan 0.000 0.682 52 S N -3.680 112.115 115.700 0.159 0.000 2.800 52 S HA 0.437 4.907 4.470 0.000 0.000 0.266 52 S C -0.159 174.498 174.600 0.095 0.000 1.029 52 S CA 0.647 58.918 58.200 0.118 0.000 1.302 52 S CB -0.123 63.139 63.200 0.102 0.000 1.212 52 S HN 1.459 nan 8.310 nan 0.000 0.683 53 Y N 3.403 123.678 120.300 -0.041 0.000 2.383 53 Y HA 0.566 5.116 4.550 0.000 0.000 0.344 53 Y C 0.374 176.194 175.900 -0.133 0.000 0.986 53 Y CA -0.853 57.197 58.100 -0.084 0.000 1.175 53 Y CB 0.727 39.116 38.460 -0.118 0.000 1.152 53 Y HN 0.129 nan 8.280 nan 0.000 0.511 54 R N 5.447 125.689 120.500 -0.430 0.000 2.296 54 R HA 0.079 4.419 4.340 0.000 0.000 0.323 54 R C -0.912 175.243 176.300 -0.241 0.000 1.067 54 R CA -0.217 55.729 56.100 -0.257 0.000 0.946 54 R CB 0.180 30.365 30.300 -0.190 0.000 0.991 54 R HN 0.662 nan 8.270 nan 0.000 0.448 55 Y N 1.453 121.757 120.300 0.007 0.000 2.788 55 Y HA -0.158 4.392 4.550 0.000 0.000 0.341 55 Y C 1.253 177.163 175.900 0.018 0.000 1.258 55 Y CA 0.941 59.086 58.100 0.074 0.000 1.503 55 Y CB 0.457 38.952 38.460 0.059 0.000 1.325 55 Y HN 0.510 nan 8.280 nan 0.000 0.614 56 S N 1.650 117.510 115.700 0.266 0.000 2.563 56 S HA 0.269 4.739 4.470 0.000 0.000 0.294 56 S C 1.163 175.821 174.600 0.096 0.000 1.279 56 S CA 0.728 59.011 58.200 0.139 0.000 1.069 56 S CB -0.574 62.709 63.200 0.138 0.000 0.828 56 S HN 1.228 nan 8.310 nan 0.000 0.497 57 G N 2.958 111.794 108.800 0.061 0.000 2.199 57 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 57 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 57 G C 0.176 175.108 174.900 0.053 0.000 0.982 57 G CA 0.068 45.198 45.100 0.050 0.000 0.632 57 G HN 1.026 nan 8.290 nan 0.000 0.529 58 V N 2.931 122.881 119.914 0.060 0.000 2.572 58 V HA 0.350 4.470 4.120 0.000 0.000 0.291 58 V C -1.070 175.094 176.094 0.116 0.000 1.039 58 V CA -0.863 61.475 62.300 0.064 0.000 1.055 58 V CB 0.968 32.815 31.823 0.040 0.000 0.969 58 V HN 0.195 nan 8.190 nan 0.000 0.482 59 P HA 0.034 nan 4.420 nan 0.000 0.266 59 P C 0.899 178.306 177.300 0.177 0.000 1.193 59 P CA 0.133 63.351 63.100 0.197 0.000 0.770 59 P CB 0.465 32.317 31.700 0.254 0.000 0.836 60 S N 3.331 119.067 115.700 0.061 0.000 2.442 60 S HA -0.217 4.253 4.470 0.000 0.000 0.236 60 S C 1.549 176.127 174.600 -0.037 0.000 1.007 60 S CA 0.745 58.951 58.200 0.010 0.000 0.965 60 S CB -0.724 62.466 63.200 -0.018 0.000 0.773 60 S HN 0.576 nan 8.310 nan 0.000 0.504 61 R N 0.077 120.514 120.500 -0.104 0.000 2.241 61 R HA 0.071 4.411 4.340 0.000 0.000 0.224 61 R C -0.379 175.687 176.300 -0.389 0.000 1.101 61 R CA 0.481 56.419 56.100 -0.269 0.000 0.995 61 R CB -0.692 29.380 30.300 -0.381 0.000 0.870 61 R HN 0.424 nan 8.270 nan 0.000 0.463 62 F N 2.297 122.195 119.950 -0.087 0.000 2.420 62 F HA 0.253 4.780 4.527 0.000 0.000 0.352 62 F C 0.490 176.218 175.800 -0.120 0.000 1.108 62 F CA -0.287 57.646 58.000 -0.112 0.000 1.162 62 F CB 1.453 40.414 39.000 -0.064 0.000 1.118 62 F HN 0.082 nan 8.300 nan 0.000 0.510 63 S N 1.628 117.320 115.700 -0.013 0.000 2.564 63 S HA 0.936 5.406 4.470 0.000 0.000 0.274 63 S C -0.633 173.902 174.600 -0.108 0.000 1.124 63 S CA -0.819 57.352 58.200 -0.048 0.000 0.869 63 S CB 1.843 65.003 63.200 -0.067 0.000 1.105 63 S HN 0.886 nan 8.310 nan 0.000 0.472 64 G N 0.395 109.159 108.800 -0.060 0.000 2.519 64 G HA2 0.752 4.712 3.960 0.000 0.000 0.307 64 G HA3 0.752 4.712 3.960 0.000 0.000 0.307 64 G C -0.781 174.148 174.900 0.049 0.000 1.266 64 G CA -0.553 44.525 45.100 -0.038 0.000 0.970 64 G HN 1.586 nan 8.290 nan 0.000 0.481 65 S N -0.873 114.890 115.700 0.105 0.000 2.625 65 S HA 0.949 5.419 4.470 0.000 0.000 0.271 65 S C -0.100 174.586 174.600 0.143 0.000 1.161 65 S CA -0.067 58.190 58.200 0.096 0.000 0.820 65 S CB 1.646 64.857 63.200 0.019 0.000 1.137 65 S HN 2.656 nan 8.310 nan 0.000 0.470 66 G N 0.019 108.836 108.800 0.030 0.000 2.497 66 G HA2 0.456 4.416 3.960 0.000 0.000 0.686 66 G HA3 0.456 4.416 3.960 0.000 0.000 0.686 66 G C -0.575 174.184 174.900 -0.234 0.000 1.288 66 G CA 0.042 45.031 45.100 -0.185 0.000 0.899 66 G HN 2.406 nan 8.290 nan 0.000 0.608 67 S N -0.947 114.420 115.700 -0.556 0.000 2.587 67 S HA 0.975 5.445 4.470 0.000 0.000 0.269 67 S C 1.043 175.401 174.600 -0.403 0.000 1.154 67 S CA 0.715 58.734 58.200 -0.301 0.000 0.824 67 S CB 1.314 64.469 63.200 -0.076 0.000 1.118 67 S HN 3.136 nan 8.310 nan 0.000 0.462 68 G N 1.522 110.276 108.800 -0.077 0.000 2.950 68 G HA2 -0.318 3.642 3.960 0.000 0.000 0.299 68 G HA3 -0.318 3.642 3.960 0.000 0.000 0.299 68 G C 0.869 175.790 174.900 0.034 0.000 1.310 68 G CA 1.413 46.491 45.100 -0.037 0.000 0.994 68 G HN 2.305 nan 8.290 nan 0.000 0.575 69 T N -2.395 112.101 114.554 -0.097 0.000 3.004 69 T HA 0.423 4.773 4.350 0.000 0.000 0.266 69 T C -0.027 174.644 174.700 -0.047 0.000 0.986 69 T CA 1.027 63.150 62.100 0.038 0.000 0.902 69 T CB 0.718 69.601 68.868 0.025 0.000 1.118 69 T HN 0.489 nan 8.240 nan 0.000 0.522 70 D N 0.900 121.052 120.400 -0.413 0.000 2.492 70 D HA 0.541 5.181 4.640 0.000 0.000 0.248 70 D C -1.434 174.467 176.300 -0.664 0.000 1.101 70 D CA -0.250 53.570 54.000 -0.300 0.000 0.840 70 D CB 1.708 42.404 40.800 -0.174 0.000 1.209 70 D HN 0.217 nan 8.370 nan 0.000 0.524 71 F N 0.153 120.179 119.950 0.125 0.000 2.588 71 F HA 0.449 4.976 4.527 0.000 0.000 0.314 71 F C 0.384 176.384 175.800 0.333 0.000 1.069 71 F CA -0.547 57.590 58.000 0.228 0.000 0.931 71 F CB 2.484 41.634 39.000 0.250 0.000 1.260 71 F HN -0.075 nan 8.300 nan 0.000 0.465 72 T N 2.936 117.747 114.554 0.429 0.000 2.971 72 T HA 0.514 4.864 4.350 0.000 0.000 0.304 72 T C -1.701 172.869 174.700 -0.216 0.000 1.038 72 T CA -0.464 61.717 62.100 0.134 0.000 1.007 72 T CB 1.807 70.687 68.868 0.019 0.000 1.055 72 T HN 0.446 nan 8.240 nan 0.000 0.451 73 L N 3.164 123.941 121.223 -0.743 0.000 2.296 73 L HA 0.738 5.078 4.340 0.000 0.000 0.286 73 L C -0.473 176.088 176.870 -0.515 0.000 1.023 73 L CA 0.220 54.474 54.840 -0.976 0.000 0.812 73 L CB 1.462 42.491 42.059 -1.716 0.000 1.223 73 L HN 0.651 nan 8.230 nan 0.000 0.421 74 T N 6.311 120.651 114.554 -0.357 0.000 2.824 74 T HA 0.594 4.944 4.350 0.000 0.000 0.282 74 T C -0.283 174.243 174.700 -0.290 0.000 0.993 74 T CA -0.174 61.763 62.100 -0.271 0.000 0.967 74 T CB 0.976 69.729 68.868 -0.191 0.000 0.960 74 T HN 0.413 nan 8.240 nan 0.000 0.441 75 I N 2.847 123.214 120.570 -0.339 0.000 2.330 75 I HA 0.206 4.376 4.170 0.000 0.000 0.289 75 I C 1.568 177.491 176.117 -0.324 0.000 1.001 75 I CA -0.600 60.431 61.300 -0.450 0.000 1.193 75 I CB 1.763 39.437 38.000 -0.545 0.000 1.345 75 I HN 0.763 nan 8.210 nan 0.000 0.461 76 S N 2.990 118.512 115.700 -0.296 0.000 2.383 76 S HA -0.059 4.411 4.470 0.000 0.000 0.227 76 S C 0.920 175.412 174.600 -0.180 0.000 1.026 76 S CA 0.414 58.493 58.200 -0.201 0.000 0.981 76 S CB 0.088 63.187 63.200 -0.167 0.000 0.818 76 S HN 0.593 nan 8.310 nan 0.000 0.472 77 S N 0.419 115.992 115.700 -0.212 0.000 2.609 77 S HA 0.471 4.941 4.470 0.000 0.000 0.250 77 S C -0.944 173.535 174.600 -0.202 0.000 1.112 77 S CA -0.816 57.284 58.200 -0.167 0.000 1.102 77 S CB 0.469 63.596 63.200 -0.123 0.000 1.124 77 S HN 0.427 nan 8.310 nan 0.000 0.460 78 L N 4.620 125.719 121.223 -0.208 0.000 2.525 78 L HA 0.338 4.678 4.340 0.000 0.000 0.278 78 L C 0.230 176.987 176.870 -0.189 0.000 1.218 78 L CA 1.129 55.814 54.840 -0.258 0.000 0.878 78 L CB 0.525 42.412 42.059 -0.286 0.000 1.127 78 L HN 0.624 nan 8.230 nan 0.000 0.492 79 Q N 5.592 125.278 119.800 -0.189 0.000 2.241 79 Q HA 0.354 4.694 4.340 0.000 0.000 0.262 79 Q C -1.777 174.200 176.000 -0.038 0.000 1.014 79 Q CA -1.880 53.877 55.803 -0.078 0.000 0.885 79 Q CB 1.210 29.923 28.738 -0.041 0.000 1.311 79 Q HN 0.393 nan 8.270 nan 0.000 0.461 80 P HA -0.211 nan 4.420 nan 0.000 0.216 80 P C 0.811 178.259 177.300 0.247 0.000 1.150 80 P CA 1.494 64.737 63.100 0.239 0.000 0.843 80 P CB 0.273 32.065 31.700 0.153 0.000 0.787 81 E N -1.014 119.268 120.200 0.136 0.000 2.502 81 E HA -0.093 4.257 4.350 0.000 0.000 0.194 81 E C 0.290 176.974 176.600 0.141 0.000 1.062 81 E CA 0.760 57.244 56.400 0.140 0.000 0.867 81 E CB -0.605 29.162 29.700 0.112 0.000 0.888 81 E HN 0.254 nan 8.360 nan 0.000 0.510 82 D N 0.399 120.830 120.400 0.052 0.000 2.339 82 D HA 0.086 4.726 4.640 0.000 0.000 0.217 82 D C -0.411 175.906 176.300 0.029 0.000 1.050 82 D CA -0.003 54.046 54.000 0.082 0.000 0.856 82 D CB -0.207 40.570 40.800 -0.039 0.000 0.922 82 D HN 0.101 nan 8.370 nan 0.000 0.518 83 F N 1.417 121.472 119.950 0.175 0.000 2.472 83 F HA 0.449 4.976 4.527 0.000 0.000 0.364 83 F C 0.946 176.814 175.800 0.113 0.000 1.090 83 F CA -0.230 57.864 58.000 0.156 0.000 1.188 83 F CB 0.595 39.652 39.000 0.095 0.000 1.105 83 F HN -0.153 nan 8.300 nan 0.000 0.536 84 A N 1.736 124.705 122.820 0.248 0.000 2.456 84 A HA 0.662 4.982 4.320 0.000 0.000 0.294 84 A C -1.014 176.554 177.584 -0.027 0.000 1.057 84 A CA -0.933 51.118 52.037 0.024 0.000 0.623 84 A CB 0.493 19.373 19.000 -0.200 0.000 1.338 84 A HN 0.382 nan 8.150 nan 0.000 0.464 85 T N 0.885 115.351 114.554 -0.146 0.000 2.829 85 T HA 0.643 4.993 4.350 0.000 0.000 0.282 85 T C -1.383 173.103 174.700 -0.357 0.000 0.990 85 T CA 0.327 62.336 62.100 -0.152 0.000 1.028 85 T CB 0.351 69.149 68.868 -0.118 0.000 0.951 85 T HN 0.355 nan 8.240 nan 0.000 0.460 86 Y N 1.548 121.808 120.300 -0.066 0.000 2.393 86 Y HA 0.624 5.174 4.550 0.000 0.000 0.341 86 Y C -0.491 175.409 175.900 0.000 0.000 0.988 86 Y CA -1.167 57.006 58.100 0.121 0.000 1.078 86 Y CB 1.218 39.805 38.460 0.211 0.000 1.203 86 Y HN 0.546 nan 8.280 nan 0.000 0.453 87 F N 2.037 122.307 119.950 0.534 0.000 2.520 87 F HA 0.573 5.100 4.527 0.000 0.000 0.322 87 F C 0.054 176.030 175.800 0.293 0.000 1.103 87 F CA -1.138 57.107 58.000 0.408 0.000 0.926 87 F CB 1.214 40.444 39.000 0.384 0.000 1.154 87 F HN 0.578 nan 8.300 nan 0.000 0.453 88 C N 1.618 120.917 119.300 -0.002 0.000 2.335 88 C HA 0.832 5.292 4.460 0.000 0.000 0.363 88 C C -0.574 174.305 174.990 -0.186 0.000 1.198 88 C CA -0.496 58.133 59.018 -0.648 0.000 2.279 88 C CB 1.445 28.425 27.740 -1.265 0.000 2.334 88 C HN 0.892 nan 8.230 nan 0.000 0.559 89 Q N 1.180 120.756 119.800 -0.372 0.000 2.320 89 Q HA 0.412 4.753 4.340 0.000 0.000 0.272 89 Q C -1.702 174.022 176.000 -0.459 0.000 1.023 89 Q CA -0.058 55.505 55.803 -0.399 0.000 0.855 89 Q CB 2.212 30.691 28.738 -0.431 0.000 1.367 89 Q HN 0.977 nan 8.270 nan 0.000 0.406 90 Q N 2.119 121.636 119.800 -0.472 0.000 2.256 90 Q HA 0.377 4.717 4.340 0.000 0.000 0.257 90 Q C -1.050 174.591 176.000 -0.598 0.000 0.936 90 Q CA -0.262 55.216 55.803 -0.543 0.000 0.903 90 Q CB 0.716 29.191 28.738 -0.439 0.000 1.263 90 Q HN 0.661 nan 8.270 nan 0.000 0.440 91 Y N -0.450 119.380 120.300 -0.783 0.000 2.716 91 Y HA 0.465 5.015 4.550 0.000 0.000 0.260 91 Y C 0.126 175.572 175.900 -0.758 0.000 1.141 91 Y CA -0.882 56.388 58.100 -1.383 0.000 1.168 91 Y CB 0.218 37.769 38.460 -1.515 0.000 1.189 91 Y HN 0.721 nan 8.280 nan 0.000 0.549 92 D N 1.796 121.832 120.400 -0.606 0.000 2.120 92 D HA -0.017 4.623 4.640 0.000 0.000 0.202 92 D C 0.720 176.892 176.300 -0.215 0.000 0.972 92 D CA 2.062 55.843 54.000 -0.365 0.000 0.837 92 D CB 0.377 40.995 40.800 -0.303 0.000 0.989 92 D HN 0.476 nan 8.370 nan 0.000 0.469 93 T N -3.699 110.748 114.554 -0.178 0.000 2.841 93 T HA 0.468 4.818 4.350 0.000 0.000 0.296 93 T C -0.823 173.821 174.700 -0.094 0.000 1.166 93 T CA -0.926 61.089 62.100 -0.142 0.000 1.007 93 T CB 0.833 69.674 68.868 -0.044 0.000 1.253 93 T HN -0.044 nan 8.240 nan 0.000 0.511 94 Y N 1.523 121.914 120.300 0.152 0.000 2.352 94 Y HA 0.535 5.085 4.550 0.000 0.000 0.326 94 Y C -1.595 174.342 175.900 0.062 0.000 1.166 94 Y CA -1.815 56.340 58.100 0.092 0.000 1.182 94 Y CB 0.854 39.305 38.460 -0.015 0.000 1.216 94 Y HN 0.524 nan 8.280 nan 0.000 0.474 95 P HA 0.091 nan 4.420 nan 0.000 0.275 95 P C -0.837 176.636 177.300 0.289 0.000 1.228 95 P CA -0.266 62.975 63.100 0.236 0.000 0.786 95 P CB 0.568 32.352 31.700 0.141 0.000 0.927 96 F N 1.310 121.309 119.950 0.082 0.000 2.602 96 F HA 0.179 4.706 4.527 0.000 0.000 0.367 96 F C 1.517 177.283 175.800 -0.057 0.000 1.126 96 F CA 0.048 58.018 58.000 -0.051 0.000 1.321 96 F CB -0.541 38.429 39.000 -0.050 0.000 1.094 96 F HN 0.295 nan 8.300 nan 0.000 0.594 97 T N 0.520 115.079 114.554 0.010 0.000 2.909 97 T HA 0.732 5.082 4.350 0.000 0.000 0.299 97 T C -0.976 173.622 174.700 -0.170 0.000 1.073 97 T CA -0.831 61.278 62.100 0.016 0.000 0.999 97 T CB 1.505 70.404 68.868 0.052 0.000 1.098 97 T HN 0.150 nan 8.240 nan 0.000 0.477 98 F N 0.578 120.548 119.950 0.032 0.000 2.507 98 F HA 0.693 5.220 4.527 0.000 0.000 0.327 98 F C 1.343 177.191 175.800 0.080 0.000 1.068 98 F CA -0.575 57.448 58.000 0.039 0.000 0.965 98 F CB 1.646 40.645 39.000 -0.002 0.000 1.192 98 F HN 1.015 nan 8.300 nan 0.000 0.476 99 G N 0.671 109.643 108.800 0.288 0.000 2.684 99 G HA2 0.174 4.134 3.960 0.000 0.000 0.255 99 G HA3 0.174 4.134 3.960 0.000 0.000 0.255 99 G C 0.481 175.616 174.900 0.392 0.000 1.219 99 G CA -0.451 44.801 45.100 0.253 0.000 0.901 99 G HN 0.686 nan 8.290 nan 0.000 0.548 100 Q N -0.125 119.832 119.800 0.262 0.000 2.451 100 Q HA 0.242 4.582 4.340 0.000 0.000 0.206 100 Q C 0.784 176.889 176.000 0.174 0.000 0.947 100 Q CA 0.894 56.847 55.803 0.250 0.000 0.937 100 Q CB -0.164 28.663 28.738 0.149 0.000 1.025 100 Q HN 1.815 nan 8.270 nan 0.000 0.511 101 G N 0.407 109.176 108.800 -0.051 0.000 2.788 101 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 101 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 101 G C -0.934 173.849 174.900 -0.195 0.000 1.147 101 G CA -0.284 44.435 45.100 -0.634 0.000 0.755 101 G HN 0.163 nan 8.290 nan 0.000 0.634 102 T N 2.376 116.858 114.554 -0.119 0.000 2.815 102 T HA 0.487 4.837 4.350 0.000 0.000 0.289 102 T C 0.334 175.087 174.700 0.088 0.000 1.000 102 T CA -0.568 61.560 62.100 0.047 0.000 0.958 102 T CB 1.500 70.452 68.868 0.139 0.000 0.944 102 T HN 0.682 nan 8.240 nan 0.000 0.442 103 K N 3.244 123.695 120.400 0.085 0.000 2.312 103 K HA 0.406 4.726 4.320 0.000 0.000 0.287 103 K C -0.636 176.085 176.600 0.203 0.000 1.062 103 K CA -0.432 55.937 56.287 0.136 0.000 0.934 103 K CB 0.448 33.021 32.500 0.121 0.000 1.027 103 K HN 0.326 nan 8.250 nan 0.000 0.478 104 V N 6.014 126.098 119.914 0.284 0.000 2.334 104 V HA 0.118 4.238 4.120 0.000 0.000 0.267 104 V C -0.021 176.326 176.094 0.422 0.000 1.040 104 V CA -0.535 61.954 62.300 0.316 0.000 0.866 104 V CB 0.544 32.555 31.823 0.314 0.000 1.019 104 V HN 0.854 nan 8.190 nan 0.000 0.468 105 E N 5.267 125.691 120.200 0.374 0.000 2.232 105 E HA 0.695 5.045 4.350 0.000 0.000 0.265 105 E C -0.784 175.968 176.600 0.254 0.000 1.001 105 E CA -1.040 55.551 56.400 0.319 0.000 0.870 105 E CB 1.781 31.664 29.700 0.304 0.000 1.175 105 E HN 0.488 nan 8.360 nan 0.000 0.407 106 I N 1.521 122.000 120.570 -0.150 0.000 2.416 106 I HA 0.125 4.295 4.170 0.000 0.000 0.288 106 I C 0.503 176.540 176.117 -0.133 0.000 1.051 106 I CA -0.417 60.636 61.300 -0.412 0.000 1.375 106 I CB 0.622 38.192 38.000 -0.716 0.000 1.407 106 I HN 0.480 nan 8.210 nan 0.000 0.516 107 K N 7.483 127.861 120.400 -0.038 0.000 2.298 107 K HA 0.382 4.702 4.320 0.000 0.000 0.280 107 K C -0.218 176.218 176.600 -0.273 0.000 1.032 107 K CA -0.316 55.938 56.287 -0.054 0.000 0.958 107 K CB 0.690 33.224 32.500 0.057 0.000 0.978 107 K HN 0.729 nan 8.250 nan 0.000 0.472 108 R N 0.373 120.543 120.500 -0.550 0.000 2.846 108 R HA 0.354 4.694 4.340 0.000 0.000 0.263 108 R C -0.979 175.159 176.300 -0.270 0.000 1.080 108 R CA -1.000 54.834 56.100 -0.444 0.000 0.961 108 R CB 0.305 30.283 30.300 -0.536 0.000 1.231 108 R HN 0.562 nan 8.270 nan 0.000 0.465 109 T N -0.727 113.753 114.554 -0.123 0.000 2.926 109 T HA 0.229 4.579 4.350 0.000 0.000 0.307 109 T C 0.673 175.454 174.700 0.134 0.000 1.059 109 T CA -0.774 61.338 62.100 0.019 0.000 1.122 109 T CB 0.833 69.712 68.868 0.017 0.000 0.972 109 T HN 0.317 nan 8.240 nan 0.000 0.545 110 V N 2.050 122.104 119.914 0.233 0.000 2.788 110 V HA 0.424 4.544 4.120 0.000 0.000 0.307 110 V C 0.753 177.006 176.094 0.264 0.000 1.069 110 V CA 0.304 62.803 62.300 0.332 0.000 1.173 110 V CB 0.037 32.000 31.823 0.232 0.000 0.925 110 V HN 1.271 nan 8.190 nan 0.000 0.492 111 A N 4.478 127.501 122.820 0.338 0.000 2.414 111 A HA 0.803 5.123 4.320 0.000 0.000 0.286 111 A C -0.076 177.631 177.584 0.205 0.000 1.073 111 A CA -0.137 52.036 52.037 0.228 0.000 0.727 111 A CB 1.171 20.288 19.000 0.194 0.000 1.215 111 A HN 1.344 nan 8.150 nan 0.000 0.430 112 A N 4.255 127.153 122.820 0.130 0.000 2.407 112 A HA 0.682 5.002 4.320 0.000 0.000 0.248 112 A C -2.148 175.414 177.584 -0.037 0.000 1.082 112 A CA -1.090 50.959 52.037 0.020 0.000 0.785 112 A CB -0.361 18.672 19.000 0.054 0.000 1.020 112 A HN 0.599 nan 8.150 nan 0.000 0.489 113 P HA 0.179 nan 4.420 nan 0.000 0.274 113 P C -0.530 176.759 177.300 -0.020 0.000 1.231 113 P CA -0.155 62.938 63.100 -0.010 0.000 0.790 113 P CB 0.809 32.408 31.700 -0.169 0.000 0.951 114 S N 0.831 116.559 115.700 0.046 0.000 2.489 114 S HA 0.322 4.792 4.470 0.000 0.000 0.277 114 S C 0.138 174.645 174.600 -0.156 0.000 1.230 114 S CA -0.552 57.606 58.200 -0.070 0.000 1.053 114 S CB 0.380 63.622 63.200 0.070 0.000 0.955 114 S HN 0.189 nan 8.310 nan 0.000 0.488 115 V N 4.654 124.318 119.914 -0.417 0.000 2.435 115 V HA 0.597 4.717 4.120 0.000 0.000 0.290 115 V C -0.877 174.842 176.094 -0.624 0.000 1.030 115 V CA -0.567 61.540 62.300 -0.321 0.000 0.881 115 V CB 0.742 32.427 31.823 -0.230 0.000 0.983 115 V HN 0.760 nan 8.190 nan 0.000 0.445 116 F N 4.210 124.103 119.950 -0.095 0.000 2.556 116 F HA 0.655 5.182 4.527 0.000 0.000 0.314 116 F C -0.261 175.339 175.800 -0.334 0.000 1.106 116 F CA -0.569 57.285 58.000 -0.242 0.000 0.911 116 F CB 1.948 40.776 39.000 -0.287 0.000 1.190 116 F HN 0.315 nan 8.300 nan 0.000 0.448 117 I N 2.896 123.329 120.570 -0.229 0.000 2.474 117 I HA 0.586 4.756 4.170 0.000 0.000 0.294 117 I C -1.681 174.245 176.117 -0.318 0.000 1.005 117 I CA -0.679 60.569 61.300 -0.087 0.000 1.113 117 I CB 1.302 39.414 38.000 0.186 0.000 1.289 117 I HN 0.469 nan 8.210 nan 0.000 0.436 118 F N 7.883 127.977 119.950 0.240 0.000 2.507 118 F HA 0.525 5.052 4.527 -0.000 0.000 0.328 118 F C -2.153 173.625 175.800 -0.037 0.000 1.136 118 F CA -2.071 55.966 58.000 0.063 0.000 0.930 118 F CB 1.370 40.402 39.000 0.054 0.000 1.166 118 F HN 0.270 nan 8.300 nan 0.000 0.436 119 P HA 0.187 nan 4.420 nan 0.000 0.274 119 P C -2.635 174.551 177.300 -0.190 0.000 1.256 119 P CA -1.484 61.336 63.100 -0.468 0.000 0.795 119 P CB -0.040 31.087 31.700 -0.954 0.000 1.038 120 P HA 0.031 nan 4.420 nan 0.000 0.271 120 P C 0.142 177.332 177.300 -0.184 0.000 1.218 120 P CA 0.105 63.049 63.100 -0.260 0.000 0.780 120 P CB 0.142 31.549 31.700 -0.487 0.000 0.901 121 S N 0.776 116.395 115.700 -0.135 0.000 2.593 121 S HA 0.090 4.560 4.470 0.000 0.000 0.269 121 S C 0.807 175.359 174.600 -0.080 0.000 1.334 121 S CA -0.234 57.910 58.200 -0.092 0.000 1.015 121 S CB 0.370 63.523 63.200 -0.077 0.000 0.912 121 S HN 0.306 nan 8.310 nan 0.000 0.541 122 D N 1.243 121.614 120.400 -0.047 0.000 2.144 122 D HA -0.061 4.579 4.640 0.000 0.000 0.200 122 D C 1.860 178.142 176.300 -0.030 0.000 0.978 122 D CA 1.451 55.436 54.000 -0.026 0.000 0.833 122 D CB -0.299 40.495 40.800 -0.009 0.000 0.961 122 D HN 0.811 nan 8.370 nan 0.000 0.470 123 E N 0.480 120.658 120.200 -0.036 0.000 2.070 123 E HA -0.257 4.093 4.350 0.000 0.000 0.197 123 E C 2.047 178.622 176.600 -0.042 0.000 1.004 123 E CA 1.065 57.445 56.400 -0.035 0.000 0.805 123 E CB -0.124 29.554 29.700 -0.037 0.000 0.744 123 E HN 0.340 nan 8.360 nan 0.000 0.451 124 Q N 0.441 120.204 119.800 -0.060 0.000 2.079 124 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 124 Q C 2.134 178.094 176.000 -0.067 0.000 0.974 124 Q CA 0.885 56.646 55.803 -0.070 0.000 0.840 124 Q CB 0.072 28.752 28.738 -0.097 0.000 0.898 124 Q HN 0.180 nan 8.270 nan 0.000 0.430 125 L N 1.576 122.756 121.223 -0.072 0.000 2.081 125 L HA -0.237 4.103 4.340 0.000 0.000 0.212 125 L C 2.210 179.069 176.870 -0.018 0.000 1.080 125 L CA 1.811 56.622 54.840 -0.049 0.000 0.754 125 L CB -1.151 40.897 42.059 -0.019 0.000 0.893 125 L HN 0.306 nan 8.230 nan 0.000 0.433 126 K N -0.232 120.158 120.400 -0.017 0.000 2.113 126 K HA -0.167 4.153 4.320 0.000 0.000 0.208 126 K C 1.985 178.578 176.600 -0.011 0.000 1.047 126 K CA 1.687 57.969 56.287 -0.008 0.000 0.928 126 K CB -0.522 31.972 32.500 -0.010 0.000 0.716 126 K HN 0.492 nan 8.250 nan 0.000 0.446 127 S N 0.020 115.708 115.700 -0.020 0.000 2.547 127 S HA -0.010 4.460 4.470 0.000 0.000 0.235 127 S C 1.481 176.072 174.600 -0.016 0.000 0.980 127 S CA 0.935 59.124 58.200 -0.020 0.000 0.941 127 S CB -0.319 62.864 63.200 -0.028 0.000 0.763 127 S HN 0.526 nan 8.310 nan 0.000 0.532 128 G N -0.542 108.251 108.800 -0.013 0.000 2.157 128 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 128 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 128 G C 0.127 175.021 174.900 -0.010 0.000 0.979 128 G CA 0.264 45.362 45.100 -0.003 0.000 0.650 128 G HN 0.717 nan 8.290 nan 0.000 0.529 129 T N 0.035 114.569 114.554 -0.033 0.000 2.893 129 T HA 0.775 5.125 4.350 0.000 0.000 0.291 129 T C -0.251 174.384 174.700 -0.108 0.000 1.028 129 T CA 0.386 62.455 62.100 -0.052 0.000 0.995 129 T CB 1.970 70.808 68.868 -0.050 0.000 1.051 129 T HN 1.462 nan 8.240 nan 0.000 0.470 130 A N 1.882 124.612 122.820 -0.150 0.000 2.319 130 A HA 0.714 5.034 4.320 0.000 0.000 0.310 130 A C -0.290 177.139 177.584 -0.259 0.000 1.152 130 A CA -0.670 51.182 52.037 -0.308 0.000 0.783 130 A CB 0.911 19.571 19.000 -0.566 0.000 1.184 130 A HN 0.649 nan 8.150 nan 0.000 0.474 131 S N 1.380 116.937 115.700 -0.238 0.000 2.433 131 S HA 0.529 4.999 4.470 0.000 0.000 0.310 131 S C -0.159 174.337 174.600 -0.173 0.000 1.097 131 S CA -0.496 57.597 58.200 -0.179 0.000 1.103 131 S CB 1.197 64.329 63.200 -0.113 0.000 0.992 131 S HN 0.592 nan 8.310 nan 0.000 0.469 132 V N 3.815 123.619 119.914 -0.183 0.000 2.427 132 V HA 0.535 4.655 4.120 0.000 0.000 0.286 132 V C -0.154 175.997 176.094 0.094 0.000 1.034 132 V CA -0.705 61.575 62.300 -0.034 0.000 0.893 132 V CB 1.461 33.256 31.823 -0.046 0.000 0.982 132 V HN 0.637 nan 8.190 nan 0.000 0.452 133 V N 3.408 123.555 119.914 0.388 0.000 2.495 133 V HA 0.421 4.541 4.120 0.000 0.000 0.298 133 V C -0.274 176.248 176.094 0.712 0.000 1.031 133 V CA -0.495 62.121 62.300 0.526 0.000 0.871 133 V CB 1.859 33.898 31.823 0.360 0.000 0.988 133 V HN 1.029 nan 8.190 nan 0.000 0.432 134 c N 6.603 125.591 118.600 0.647 0.000 2.322 134 c HA 0.776 5.346 4.570 0.000 0.000 0.324 134 c C -0.458 173.810 174.090 0.298 0.000 1.284 134 c CA -0.587 55.927 56.329 0.309 0.000 1.606 134 c CB 0.390 42.819 42.510 -0.134 0.000 2.251 134 c HN 0.841 nan 8.230 nan 0.000 0.502 135 L N 6.914 128.330 121.223 0.321 0.000 2.296 135 L HA 0.730 5.070 4.340 0.000 0.000 0.286 135 L C -1.175 175.862 176.870 0.277 0.000 1.023 135 L CA -0.065 54.980 54.840 0.343 0.000 0.812 135 L CB 1.213 43.555 42.059 0.471 0.000 1.223 135 L HN 0.555 nan 8.230 nan 0.000 0.421 136 L N 5.298 126.667 121.223 0.244 0.000 2.277 136 L HA 0.497 4.837 4.340 0.000 0.000 0.284 136 L C -0.332 176.784 176.870 0.410 0.000 1.028 136 L CA -0.086 54.891 54.840 0.228 0.000 0.835 136 L CB 0.821 42.914 42.059 0.057 0.000 1.215 136 L HN 0.607 nan 8.230 nan 0.000 0.425 137 N N 2.688 121.610 118.700 0.372 0.000 2.400 137 N HA 0.353 5.093 4.740 0.000 0.000 0.288 137 N C -0.489 175.178 175.510 0.261 0.000 1.024 137 N CA -0.303 52.935 53.050 0.313 0.000 0.894 137 N CB 0.630 39.315 38.487 0.330 0.000 1.173 137 N HN 0.526 nan 8.380 nan 0.000 0.487 138 N N 1.643 120.412 118.700 0.115 0.000 2.641 138 N HA -0.227 4.513 4.740 0.000 0.000 0.267 138 N C -1.338 174.225 175.510 0.088 0.000 1.087 138 N CA 0.411 53.475 53.050 0.023 0.000 0.731 138 N CB -1.259 37.258 38.487 0.050 0.000 0.886 138 N HN 0.411 nan 8.380 nan 0.000 0.547 139 F N -0.916 119.079 119.950 0.075 0.000 2.575 139 F HA 0.844 5.371 4.527 0.000 0.000 0.330 139 F C -0.453 175.495 175.800 0.246 0.000 1.056 139 F CA -1.282 56.730 58.000 0.020 0.000 0.964 139 F CB 1.163 39.999 39.000 -0.274 0.000 1.258 139 F HN 0.034 nan 8.300 nan 0.000 0.484 140 Y N 1.863 122.390 120.300 0.378 0.000 2.480 140 Y HA 0.482 5.032 4.550 0.000 0.000 0.329 140 Y C -2.966 173.226 175.900 0.486 0.000 1.127 140 Y CA -2.168 56.175 58.100 0.404 0.000 1.037 140 Y CB 2.367 40.959 38.460 0.220 0.000 1.320 140 Y HN 0.522 nan 8.280 nan 0.000 0.446 141 P HA 0.183 nan 4.420 nan 0.000 0.286 141 P C 0.079 177.339 177.300 -0.067 0.000 1.293 141 P CA -0.086 62.541 63.100 -0.787 0.000 0.770 141 P CB 1.096 32.374 31.700 -0.704 0.000 1.206 142 R N -0.504 119.797 120.500 -0.333 0.000 2.189 142 R HA -0.084 4.256 4.340 0.000 0.000 0.223 142 R C 0.025 176.352 176.300 0.045 0.000 1.092 142 R CA 0.878 56.749 56.100 -0.380 0.000 0.989 142 R CB -0.271 29.481 30.300 -0.913 0.000 0.876 142 R HN 0.441 nan 8.270 nan 0.000 0.457 143 E N 0.614 120.796 120.200 -0.031 0.000 2.292 143 E HA 0.187 4.537 4.350 0.000 0.000 0.265 143 E C -0.923 175.678 176.600 0.001 0.000 1.093 143 E CA 0.335 56.712 56.400 -0.038 0.000 0.922 143 E CB 1.326 30.965 29.700 -0.103 0.000 1.001 143 E HN 0.346 nan 8.360 nan 0.000 0.444 144 A N 3.580 126.374 122.820 -0.044 0.000 2.587 144 A HA 0.713 5.033 4.320 0.000 0.000 0.293 144 A C -1.048 176.470 177.584 -0.109 0.000 1.087 144 A CA -0.890 51.071 52.037 -0.127 0.000 0.692 144 A CB 1.616 20.337 19.000 -0.466 0.000 1.291 144 A HN 0.416 nan 8.150 nan 0.000 0.407 145 K N 1.010 121.341 120.400 -0.115 0.000 2.397 145 K HA 0.681 5.001 4.320 0.000 0.000 0.253 145 K C -1.868 174.659 176.600 -0.122 0.000 0.932 145 K CA -0.436 55.796 56.287 -0.091 0.000 0.795 145 K CB 2.039 34.497 32.500 -0.070 0.000 1.159 145 K HN 0.480 nan 8.250 nan 0.000 0.424 146 V N 4.244 124.089 119.914 -0.115 0.000 2.495 146 V HA 0.352 4.472 4.120 0.000 0.000 0.298 146 V C -0.779 175.216 176.094 -0.165 0.000 1.031 146 V CA -0.738 61.448 62.300 -0.190 0.000 0.871 146 V CB 1.656 33.349 31.823 -0.218 0.000 0.988 146 V HN 0.801 nan 8.190 nan 0.000 0.432 147 Q N 3.016 122.691 119.800 -0.209 0.000 2.353 147 Q HA 0.436 4.776 4.340 0.000 0.000 0.268 147 Q C -1.577 174.315 176.000 -0.180 0.000 1.045 147 Q CA -0.504 55.233 55.803 -0.111 0.000 0.811 147 Q CB 2.785 31.487 28.738 -0.060 0.000 1.305 147 Q HN 0.708 nan 8.270 nan 0.000 0.447 148 W N 2.071 123.372 121.300 0.003 0.000 2.417 148 W HA 0.393 5.053 4.660 -0.000 0.000 0.317 148 W C 0.002 176.505 176.519 -0.028 0.000 1.121 148 W CA -0.369 56.980 57.345 0.007 0.000 1.208 148 W CB 1.152 30.634 29.460 0.037 0.000 1.253 148 W HN 0.226 nan 8.180 nan 0.000 0.533 149 K N 2.213 122.739 120.400 0.210 0.000 2.397 149 K HA 0.621 4.941 4.320 0.000 0.000 0.253 149 K C -1.392 175.182 176.600 -0.043 0.000 0.932 149 K CA -0.988 55.325 56.287 0.044 0.000 0.795 149 K CB 2.446 34.932 32.500 -0.023 0.000 1.159 149 K HN 0.135 nan 8.250 nan 0.000 0.424 150 V N 3.062 122.868 119.914 -0.182 0.000 2.407 150 V HA 0.108 4.228 4.120 0.000 0.000 0.291 150 V C -0.475 175.359 176.094 -0.433 0.000 1.018 150 V CA -0.722 61.306 62.300 -0.452 0.000 0.842 150 V CB 1.385 32.900 31.823 -0.513 0.000 0.996 150 V HN 0.861 nan 8.190 nan 0.000 0.426 151 D N 5.042 125.198 120.400 -0.407 0.000 2.692 151 D HA -0.207 4.433 4.640 0.000 0.000 0.233 151 D C 0.984 177.193 176.300 -0.150 0.000 1.172 151 D CA 1.284 55.151 54.000 -0.222 0.000 0.636 151 D CB -0.682 40.043 40.800 -0.126 0.000 1.028 151 D HN 0.884 nan 8.370 nan 0.000 0.419 152 N N -3.526 115.090 118.700 -0.141 0.000 2.936 152 N HA -0.232 4.508 4.740 0.000 0.000 0.236 152 N C 0.257 175.718 175.510 -0.081 0.000 0.930 152 N CA 1.402 54.396 53.050 -0.093 0.000 0.966 152 N CB -1.418 37.028 38.487 -0.069 0.000 1.090 152 N HN 0.582 nan 8.380 nan 0.000 0.592 153 A N 0.930 123.686 122.820 -0.106 0.000 2.302 153 A HA 0.514 4.834 4.320 0.000 0.000 0.295 153 A C 0.546 178.098 177.584 -0.054 0.000 1.235 153 A CA -0.421 51.566 52.037 -0.083 0.000 0.876 153 A CB 0.330 19.261 19.000 -0.115 0.000 1.133 153 A HN 0.287 nan 8.150 nan 0.000 0.533 154 L N 2.730 123.939 121.223 -0.024 0.000 2.559 154 L HA 0.071 4.411 4.340 0.000 0.000 0.274 154 L C 0.167 177.050 176.870 0.021 0.000 1.205 154 L CA 0.933 55.778 54.840 0.008 0.000 0.907 154 L CB 0.216 42.279 42.059 0.007 0.000 1.153 154 L HN 0.672 nan 8.230 nan 0.000 0.490 155 Q N 3.470 123.309 119.800 0.065 0.000 2.230 155 Q HA 0.538 4.878 4.340 0.000 0.000 0.248 155 Q C -0.844 175.200 176.000 0.074 0.000 0.915 155 Q CA -0.319 55.524 55.803 0.066 0.000 0.900 155 Q CB 1.761 30.561 28.738 0.104 0.000 1.229 155 Q HN 0.768 nan 8.270 nan 0.000 0.439 156 S N -0.585 115.144 115.700 0.048 0.000 2.547 156 S HA 0.637 5.107 4.470 0.000 0.000 0.281 156 S C 0.471 175.093 174.600 0.037 0.000 1.118 156 S CA -0.139 58.090 58.200 0.048 0.000 0.947 156 S CB 1.830 65.051 63.200 0.034 0.000 1.053 156 S HN 0.845 nan 8.310 nan 0.000 0.482 157 G N 2.439 111.264 108.800 0.041 0.000 2.179 157 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 157 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 157 G C 0.156 175.067 174.900 0.020 0.000 0.977 157 G CA 0.430 45.548 45.100 0.030 0.000 0.641 157 G HN 0.841 nan 8.290 nan 0.000 0.533 158 N N 0.052 118.759 118.700 0.011 0.000 2.282 158 N HA 0.366 5.106 4.740 0.000 0.000 0.240 158 N C 0.246 175.723 175.510 -0.055 0.000 1.182 158 N CA 0.627 53.664 53.050 -0.022 0.000 0.874 158 N CB 0.284 38.751 38.487 -0.033 0.000 1.126 158 N HN 0.912 nan 8.380 nan 0.000 0.516 159 S N -0.989 114.710 115.700 -0.002 0.000 2.599 159 S HA 0.659 5.129 4.470 0.000 0.000 0.287 159 S C -0.888 173.757 174.600 0.075 0.000 1.105 159 S CA -0.718 57.495 58.200 0.020 0.000 0.899 159 S CB 2.439 65.712 63.200 0.121 0.000 1.100 159 S HN 0.138 nan 8.310 nan 0.000 0.482 160 Q N 0.336 120.192 119.800 0.094 0.000 2.421 160 Q HA 0.561 4.901 4.340 0.000 0.000 0.280 160 Q C -1.386 174.695 176.000 0.135 0.000 1.085 160 Q CA -0.778 55.083 55.803 0.097 0.000 0.807 160 Q CB 2.698 31.473 28.738 0.062 0.000 1.405 160 Q HN 0.908 nan 8.270 nan 0.000 0.419 161 E N -0.393 119.880 120.200 0.123 0.000 2.429 161 E HA 0.782 5.132 4.350 0.000 0.000 0.276 161 E C -1.294 175.371 176.600 0.109 0.000 0.953 161 E CA -0.895 55.586 56.400 0.135 0.000 0.787 161 E CB 2.106 31.894 29.700 0.147 0.000 1.307 161 E HN 0.535 nan 8.360 nan 0.000 0.458 162 S N -0.136 115.635 115.700 0.118 0.000 2.579 162 S HA 0.678 5.148 4.470 0.000 0.000 0.272 162 S C -1.181 173.496 174.600 0.128 0.000 1.141 162 S CA -0.768 57.496 58.200 0.106 0.000 0.843 162 S CB 1.631 64.882 63.200 0.085 0.000 1.122 162 S HN 0.438 nan 8.310 nan 0.000 0.468 163 V N 1.988 121.976 119.914 0.124 0.000 2.656 163 V HA 0.672 4.792 4.120 0.000 0.000 0.307 163 V C 0.612 176.788 176.094 0.136 0.000 1.051 163 V CA -0.443 61.948 62.300 0.153 0.000 0.893 163 V CB 1.907 33.824 31.823 0.158 0.000 0.999 163 V HN 1.197 nan 8.190 nan 0.000 0.426 164 T N 0.783 115.417 114.554 0.132 0.000 2.813 164 T HA 0.348 4.698 4.350 0.000 0.000 0.297 164 T C 0.043 174.828 174.700 0.141 0.000 1.036 164 T CA -0.636 61.521 62.100 0.096 0.000 1.044 164 T CB 0.765 69.657 68.868 0.039 0.000 0.993 164 T HN 0.589 nan 8.240 nan 0.000 0.535 165 E N 0.985 121.231 120.200 0.078 0.000 2.404 165 E HA 0.031 4.381 4.350 0.000 0.000 0.261 165 E C 0.345 176.888 176.600 -0.095 0.000 1.074 165 E CA -0.175 56.264 56.400 0.065 0.000 0.917 165 E CB 0.417 30.136 29.700 0.032 0.000 0.965 165 E HN 0.756 nan 8.360 nan 0.000 0.433 166 Q N 1.550 121.200 119.800 -0.250 0.000 2.283 166 Q HA -0.114 4.226 4.340 0.000 0.000 0.301 166 Q C -0.581 175.212 176.000 -0.344 0.000 1.063 166 Q CA 0.244 55.660 55.803 -0.646 0.000 0.952 166 Q CB 0.361 28.739 28.738 -0.600 0.000 1.166 166 Q HN 0.339 nan 8.270 nan 0.000 0.381 167 D N 1.398 121.590 120.400 -0.346 0.000 2.417 167 D HA -0.041 4.599 4.640 0.000 0.000 0.250 167 D C 0.941 177.127 176.300 -0.190 0.000 1.166 167 D CA 0.551 54.425 54.000 -0.210 0.000 0.881 167 D CB 0.855 41.546 40.800 -0.181 0.000 1.164 167 D HN 0.591 nan 8.370 nan 0.000 0.467 168 S N 3.197 118.819 115.700 -0.131 0.000 2.447 168 S HA -0.127 4.343 4.470 0.000 0.000 0.233 168 S C 1.335 175.866 174.600 -0.115 0.000 1.006 168 S CA 0.680 58.811 58.200 -0.116 0.000 0.957 168 S CB 0.006 63.169 63.200 -0.061 0.000 0.773 168 S HN 0.502 nan 8.310 nan 0.000 0.507 169 K N 0.999 121.336 120.400 -0.105 0.000 2.214 169 K HA 0.060 4.380 4.320 0.000 0.000 0.201 169 K C 1.300 177.834 176.600 -0.110 0.000 1.049 169 K CA 1.142 57.375 56.287 -0.091 0.000 0.978 169 K CB -0.030 32.431 32.500 -0.065 0.000 0.842 169 K HN 0.555 nan 8.250 nan 0.000 0.474 170 D N -1.105 119.220 120.400 -0.124 0.000 2.407 170 D HA 0.055 4.695 4.640 0.000 0.000 0.208 170 D C 0.005 176.198 176.300 -0.177 0.000 1.083 170 D CA 0.058 53.982 54.000 -0.127 0.000 0.844 170 D CB 0.584 41.329 40.800 -0.091 0.000 0.967 170 D HN -0.102 nan 8.370 nan 0.000 0.506 171 S N -1.049 114.515 115.700 -0.228 0.000 3.361 171 S HA -0.171 4.299 4.470 0.000 0.000 0.288 171 S C 0.543 174.970 174.600 -0.289 0.000 1.269 171 S CA 1.037 59.056 58.200 -0.301 0.000 0.976 171 S CB -2.640 60.349 63.200 -0.351 0.000 1.162 171 S HN 0.861 nan 8.310 nan 0.000 0.643 172 T N -1.250 113.148 114.554 -0.260 0.000 2.923 172 T HA 0.770 5.120 4.350 0.000 0.000 0.281 172 T C -0.345 174.071 174.700 -0.472 0.000 0.995 172 T CA -0.606 61.371 62.100 -0.205 0.000 0.985 172 T CB 1.115 69.916 68.868 -0.112 0.000 1.114 172 T HN 0.178 nan 8.240 nan 0.000 0.548 173 Y N -0.746 119.316 120.300 -0.396 0.000 2.562 173 Y HA 0.655 5.205 4.550 0.000 0.000 0.343 173 Y C 0.428 175.854 175.900 -0.791 0.000 1.025 173 Y CA -0.865 56.900 58.100 -0.559 0.000 1.082 173 Y CB 2.639 40.693 38.460 -0.676 0.000 1.264 173 Y HN 0.771 nan 8.280 nan 0.000 0.478 174 S N 1.853 117.417 115.700 -0.226 0.000 2.570 174 S HA 0.718 5.188 4.470 0.000 0.000 0.286 174 S C -1.722 173.007 174.600 0.216 0.000 1.099 174 S CA -0.812 57.389 58.200 0.002 0.000 0.913 174 S CB 1.978 65.218 63.200 0.066 0.000 1.085 174 S HN 0.577 nan 8.310 nan 0.000 0.480 175 L N 1.434 122.897 121.223 0.400 0.000 2.431 175 L HA 0.790 5.130 4.340 0.000 0.000 0.266 175 L C -0.895 176.122 176.870 0.245 0.000 0.978 175 L CA -0.144 54.891 54.840 0.325 0.000 0.822 175 L CB 2.064 44.347 42.059 0.373 0.000 1.310 175 L HN 0.661 nan 8.230 nan 0.000 0.409 176 S N 2.529 118.348 115.700 0.199 0.000 2.478 176 S HA 0.638 5.108 4.470 0.000 0.000 0.312 176 S C -0.979 173.747 174.600 0.211 0.000 1.094 176 S CA -0.382 57.939 58.200 0.202 0.000 1.081 176 S CB 1.520 64.817 63.200 0.162 0.000 1.007 176 S HN 0.689 nan 8.310 nan 0.000 0.475 177 S N 3.154 119.019 115.700 0.275 0.000 2.482 177 S HA 0.714 5.184 4.470 0.000 0.000 0.303 177 S C -0.914 173.976 174.600 0.483 0.000 1.091 177 S CA -0.402 58.019 58.200 0.369 0.000 1.057 177 S CB 1.202 64.648 63.200 0.410 0.000 1.031 177 S HN 0.729 nan 8.310 nan 0.000 0.485 178 T N 4.912 119.650 114.554 0.307 0.000 2.786 178 T HA 0.425 4.775 4.350 0.000 0.000 0.283 178 T C -0.867 173.758 174.700 -0.125 0.000 0.992 178 T CA -0.421 61.749 62.100 0.116 0.000 0.954 178 T CB 1.051 69.948 68.868 0.048 0.000 0.934 178 T HN 0.532 nan 8.240 nan 0.000 0.440 179 L N 4.179 125.062 121.223 -0.567 0.000 2.264 179 L HA 0.532 4.872 4.340 0.000 0.000 0.289 179 L C -0.166 176.476 176.870 -0.380 0.000 1.044 179 L CA 0.239 54.625 54.840 -0.756 0.000 0.807 179 L CB 0.729 41.865 42.059 -1.538 0.000 1.192 179 L HN 0.588 nan 8.230 nan 0.000 0.425 180 T N 6.671 121.092 114.554 -0.221 0.000 2.771 180 T HA 0.624 4.975 4.350 0.000 0.000 0.281 180 T C -0.242 174.407 174.700 -0.085 0.000 0.982 180 T CA -0.369 61.650 62.100 -0.135 0.000 0.978 180 T CB 0.728 69.545 68.868 -0.085 0.000 0.930 180 T HN 0.441 nan 8.240 nan 0.000 0.447 181 L N 1.997 123.186 121.223 -0.057 0.000 2.333 181 L HA 0.604 4.944 4.340 0.000 0.000 0.263 181 L C 0.693 177.576 176.870 0.022 0.000 1.014 181 L CA -1.276 53.576 54.840 0.021 0.000 0.820 181 L CB 2.170 44.300 42.059 0.118 0.000 1.352 181 L HN 0.697 nan 8.230 nan 0.000 0.421 182 S N -0.272 115.460 115.700 0.054 0.000 2.585 182 S HA 0.080 4.550 4.470 0.000 0.000 0.273 182 S C 0.857 175.513 174.600 0.092 0.000 1.339 182 S CA -0.431 57.799 58.200 0.050 0.000 1.028 182 S CB 1.346 64.576 63.200 0.051 0.000 0.906 182 S HN 0.786 nan 8.310 nan 0.000 0.528 183 K N 1.459 121.901 120.400 0.071 0.000 2.074 183 K HA -0.204 4.116 4.320 0.000 0.000 0.209 183 K C 2.171 178.863 176.600 0.153 0.000 1.048 183 K CA 1.534 57.893 56.287 0.119 0.000 0.926 183 K CB -0.903 31.639 32.500 0.070 0.000 0.713 183 K HN 0.799 nan 8.250 nan 0.000 0.444 184 A N 1.611 124.489 122.820 0.097 0.000 1.877 184 A HA -0.206 4.115 4.320 0.000 0.000 0.216 184 A C 1.739 179.375 177.584 0.087 0.000 1.186 184 A CA 2.066 54.147 52.037 0.074 0.000 0.620 184 A CB -0.657 18.371 19.000 0.047 0.000 0.822 184 A HN 0.422 nan 8.150 nan 0.000 0.443 185 D N -1.692 118.782 120.400 0.123 0.000 2.117 185 D HA -0.162 4.478 4.640 0.000 0.000 0.197 185 D C 1.697 178.168 176.300 0.284 0.000 0.987 185 D CA 1.593 55.699 54.000 0.177 0.000 0.829 185 D CB -0.527 40.390 40.800 0.196 0.000 0.961 185 D HN 0.572 nan 8.370 nan 0.000 0.460 186 Y N 2.082 122.482 120.300 0.167 0.000 2.128 186 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 186 Y C 1.959 177.992 175.900 0.222 0.000 1.154 186 Y CA 1.566 59.791 58.100 0.208 0.000 1.149 186 Y CB -0.034 38.454 38.460 0.047 0.000 0.976 186 Y HN -0.073 nan 8.280 nan 0.000 0.505 187 E N 0.196 120.432 120.200 0.060 0.000 2.268 187 E HA -0.157 4.193 4.350 0.000 0.000 0.195 187 E C 1.782 178.328 176.600 -0.089 0.000 0.995 187 E CA 0.940 57.313 56.400 -0.045 0.000 0.836 187 E CB -0.154 29.566 29.700 0.034 0.000 0.763 187 E HN 0.576 nan 8.360 nan 0.000 0.491 188 K N 0.008 120.332 120.400 -0.126 0.000 2.432 188 K HA 0.002 4.322 4.320 0.000 0.000 0.196 188 K C 0.547 176.830 176.600 -0.528 0.000 1.038 188 K CA 0.542 56.633 56.287 -0.328 0.000 0.986 188 K CB 0.225 32.458 32.500 -0.445 0.000 0.782 188 K HN 0.138 nan 8.250 nan 0.000 0.485 189 H N -0.924 118.121 119.070 -0.040 0.000 2.797 189 H HA 0.183 4.739 4.556 0.000 0.000 0.372 189 H C 0.321 175.593 175.328 -0.094 0.000 1.168 189 H CA -0.539 55.444 56.048 -0.108 0.000 1.163 189 H CB 2.256 31.891 29.762 -0.212 0.000 1.778 189 H HN -0.190 nan 8.280 nan 0.000 0.551 190 K N 0.859 121.248 120.400 -0.018 0.000 2.216 190 K HA 0.175 4.495 4.320 0.000 0.000 0.207 190 K C -0.122 176.442 176.600 -0.060 0.000 1.041 190 K CA 0.393 56.675 56.287 -0.008 0.000 0.966 190 K CB 0.615 33.105 32.500 -0.017 0.000 0.955 190 K HN 0.201 nan 8.250 nan 0.000 0.468 191 V N 2.516 122.284 119.914 -0.243 0.000 2.407 191 V HA 0.255 4.375 4.120 0.000 0.000 0.278 191 V C -1.152 174.605 176.094 -0.562 0.000 1.037 191 V CA -0.568 61.567 62.300 -0.274 0.000 0.900 191 V CB 0.712 32.429 31.823 -0.177 0.000 0.983 191 V HN 0.142 nan 8.190 nan 0.000 0.459 192 Y N 2.828 122.859 120.300 -0.448 0.000 2.350 192 Y HA 0.760 5.310 4.550 0.000 0.000 0.338 192 Y C 0.273 176.012 175.900 -0.268 0.000 0.961 192 Y CA -0.438 57.422 58.100 -0.400 0.000 1.100 192 Y CB 2.155 40.189 38.460 -0.710 0.000 1.179 192 Y HN 0.751 nan 8.280 nan 0.000 0.454 193 A N 1.875 124.741 122.820 0.076 0.000 2.515 193 A HA 0.777 5.097 4.320 0.000 0.000 0.298 193 A C -1.141 176.447 177.584 0.007 0.000 1.059 193 A CA -0.789 51.266 52.037 0.031 0.000 0.698 193 A CB 0.563 19.533 19.000 -0.049 0.000 1.289 193 A HN 0.935 nan 8.150 nan 0.000 0.404 194 c N 0.557 119.019 118.600 -0.230 0.000 2.379 194 c HA 0.853 5.423 4.570 0.000 0.000 0.323 194 c C -0.317 173.578 174.090 -0.324 0.000 1.262 194 c CA -0.656 55.346 56.329 -0.545 0.000 1.581 194 c CB 0.440 42.311 42.510 -1.065 0.000 2.221 194 c HN 0.981 nan 8.230 nan 0.000 0.497 195 E N 2.272 122.299 120.200 -0.288 0.000 2.158 195 E HA 0.645 4.995 4.350 0.000 0.000 0.271 195 E C -1.292 175.189 176.600 -0.199 0.000 0.911 195 E CA -0.432 55.852 56.400 -0.194 0.000 0.767 195 E CB 1.596 31.216 29.700 -0.134 0.000 1.120 195 E HN 0.723 nan 8.360 nan 0.000 0.405 196 V N 3.945 123.756 119.914 -0.172 0.000 2.495 196 V HA 0.424 4.544 4.120 0.000 0.000 0.298 196 V C -0.046 175.976 176.094 -0.120 0.000 1.031 196 V CA -0.619 61.581 62.300 -0.166 0.000 0.871 196 V CB 1.743 33.454 31.823 -0.188 0.000 0.988 196 V HN 0.863 nan 8.190 nan 0.000 0.432 197 T N 1.176 115.666 114.554 -0.105 0.000 2.863 197 T HA 0.815 5.165 4.350 0.000 0.000 0.285 197 T C -0.924 173.755 174.700 -0.034 0.000 1.009 197 T CA -0.732 61.327 62.100 -0.068 0.000 0.989 197 T CB 1.818 70.645 68.868 -0.069 0.000 1.004 197 T HN 0.921 nan 8.240 nan 0.000 0.455 198 H N -0.003 118.986 119.070 -0.134 0.000 3.121 198 H HA 0.262 4.818 4.556 0.000 0.000 0.337 198 H C 0.769 176.050 175.328 -0.079 0.000 1.198 198 H CA -0.412 55.553 56.048 -0.137 0.000 1.274 198 H CB 1.973 31.617 29.762 -0.196 0.000 1.954 198 H HN 0.750 nan 8.280 nan 0.000 0.531 199 Q N 2.665 122.121 119.800 -0.573 0.000 2.242 199 Q HA -0.144 4.196 4.340 0.000 0.000 0.211 199 Q C 1.293 177.239 176.000 -0.090 0.000 0.992 199 Q CA 2.293 57.902 55.803 -0.322 0.000 0.889 199 Q CB -0.381 28.101 28.738 -0.426 0.000 0.913 199 Q HN 0.844 nan 8.270 nan 0.000 0.422 200 G N 0.041 108.909 108.800 0.114 0.000 2.813 200 G HA2 0.131 4.091 3.960 0.000 0.000 0.209 200 G HA3 0.131 4.091 3.960 0.000 0.000 0.209 200 G C 0.176 175.154 174.900 0.129 0.000 1.150 200 G CA -0.172 45.057 45.100 0.215 0.000 0.785 200 G HN 0.212 nan 8.290 nan 0.000 0.535 201 L N 1.327 122.607 121.223 0.096 0.000 2.305 201 L HA 0.264 4.604 4.340 0.000 0.000 0.284 201 L C 1.602 178.475 176.870 0.005 0.000 1.013 201 L CA -0.529 54.332 54.840 0.035 0.000 0.819 201 L CB 2.053 44.122 42.059 0.017 0.000 1.227 201 L HN 0.142 nan 8.230 nan 0.000 0.417 202 S N 0.674 116.373 115.700 -0.001 0.000 2.453 202 S HA 0.003 4.473 4.470 0.000 0.000 0.231 202 S C 0.709 175.298 174.600 -0.018 0.000 1.005 202 S CA 0.501 58.695 58.200 -0.010 0.000 0.949 202 S CB -0.017 63.179 63.200 -0.007 0.000 0.774 202 S HN 0.708 nan 8.310 nan 0.000 0.510 203 S N 0.274 115.961 115.700 -0.022 0.000 2.618 203 S HA 0.746 5.216 4.470 0.000 0.000 0.277 203 S C -3.457 171.120 174.600 -0.038 0.000 1.138 203 S CA -1.665 56.517 58.200 -0.030 0.000 0.844 203 S CB 0.885 64.068 63.200 -0.029 0.000 1.127 203 S HN 0.094 nan 8.310 nan 0.000 0.474 204 P HA 0.370 nan 4.420 nan 0.000 0.271 204 P C -1.093 176.166 177.300 -0.068 0.000 1.218 204 P CA -0.472 62.592 63.100 -0.060 0.000 0.780 204 P CB 0.430 32.091 31.700 -0.064 0.000 0.901 205 V N 3.237 123.100 119.914 -0.085 0.000 2.427 205 V HA 0.339 4.459 4.120 0.000 0.000 0.286 205 V C 0.226 176.251 176.094 -0.114 0.000 1.034 205 V CA 0.009 62.251 62.300 -0.096 0.000 0.893 205 V CB 1.549 33.306 31.823 -0.108 0.000 0.982 205 V HN 0.543 nan 8.190 nan 0.000 0.452 206 T N 5.755 120.248 114.554 -0.103 0.000 2.792 206 T HA 0.479 4.829 4.350 0.000 0.000 0.280 206 T C -0.494 174.146 174.700 -0.099 0.000 0.990 206 T CA -0.804 61.232 62.100 -0.107 0.000 0.960 206 T CB 1.081 69.898 68.868 -0.085 0.000 0.939 206 T HN 0.405 nan 8.240 nan 0.000 0.439 207 K N 2.490 122.825 120.400 -0.107 0.000 2.221 207 K HA 0.737 5.057 4.320 0.000 0.000 0.258 207 K C -0.257 176.334 176.600 -0.015 0.000 0.944 207 K CA -0.682 55.564 56.287 -0.069 0.000 0.823 207 K CB 1.995 34.437 32.500 -0.097 0.000 1.113 207 K HN 0.787 nan 8.250 nan 0.000 0.431 208 S N 1.338 117.059 115.700 0.034 0.000 2.618 208 S HA 0.837 5.307 4.470 0.000 0.000 0.277 208 S C -0.783 173.919 174.600 0.170 0.000 1.138 208 S CA -0.908 57.319 58.200 0.046 0.000 0.844 208 S CB 1.198 64.383 63.200 -0.024 0.000 1.127 208 S HN 0.490 nan 8.310 nan 0.000 0.474 209 F N -0.776 119.259 119.950 0.142 0.000 2.626 209 F HA 0.758 5.285 4.527 0.000 0.000 0.311 209 F C -1.256 174.649 175.800 0.175 0.000 1.088 209 F CA -1.123 56.959 58.000 0.137 0.000 0.949 209 F CB 1.029 40.115 39.000 0.143 0.000 1.322 209 F HN 0.450 nan 8.300 nan 0.000 0.461 210 N N 1.788 120.678 118.700 0.316 0.000 2.425 210 N HA 0.246 4.986 4.740 0.000 0.000 0.268 210 N C -0.821 174.934 175.510 0.409 0.000 0.991 210 N CA -0.633 52.556 53.050 0.231 0.000 0.931 210 N CB 1.732 40.302 38.487 0.138 0.000 1.130 210 N HN 0.719 nan 8.380 nan 0.000 0.493 211 R N 1.781 122.519 120.500 0.397 0.000 2.486 211 R HA 0.220 4.560 4.340 0.000 0.000 0.303 211 R C 0.589 177.005 176.300 0.195 0.000 0.958 211 R CA 0.929 57.233 56.100 0.340 0.000 1.077 211 R CB -0.524 29.830 30.300 0.090 0.000 0.921 211 R HN 0.798 nan 8.270 nan 0.000 0.406 212 G N 0.000 108.910 108.800 0.183 0.000 5.446 212 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 212 G CA 0.000 45.169 45.100 0.115 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925