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 3c1l_1_E DATA FIRST_RESID 4 DATA SEQUENCE KISALDXXXG ELSEPTKAYF AKCEEKLGLV PNVLKAYAFD DKKLRAFTDI DATA SEQUENCE YNDLXLGESG LSKLDREXIA VAVSSINHCY YCLTAHGAAV RQLSGDPALG DATA SEQUENCE EXLVXNFRAA DLSPRQTAXL EFAVKLTEEP AKIVEADRAA LRKAGFSDRD DATA SEQUENCE IWDIASTAAF FNXSNRVAAA IDXRPNDEYH AXAR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.634 176.600 0.056 0.000 0.988 4 K CA 0.000 56.311 56.287 0.041 0.000 0.838 4 K CB 0.000 32.522 32.500 0.036 0.000 1.064 5 I N -1.086 119.516 120.570 0.054 0.000 3.645 5 I HA 0.351 4.548 4.170 0.044 0.000 0.300 5 I C 0.661 176.819 176.117 0.069 0.000 1.260 5 I CA 0.829 62.172 61.300 0.072 0.000 1.365 5 I CB 0.655 38.694 38.000 0.065 0.000 1.077 5 I HN 0.563 nan 8.210 nan 0.000 0.439 6 S N -0.153 115.571 115.700 0.040 0.000 2.688 6 S HA 0.772 5.268 4.470 0.044 0.000 0.275 6 S C 0.453 175.061 174.600 0.014 0.000 1.175 6 S CA -0.276 57.940 58.200 0.025 0.000 0.818 6 S CB 0.980 64.173 63.200 -0.012 0.000 1.157 6 S HN 0.232 nan 8.310 nan 0.000 0.482 7 A N 0.144 122.966 122.820 0.004 0.000 2.251 7 A HA 0.484 4.830 4.320 0.044 0.000 0.209 7 A C 0.443 178.011 177.584 -0.026 0.000 1.187 7 A CA -0.024 52.010 52.037 -0.005 0.000 0.823 7 A CB -0.666 18.334 19.000 0.000 0.000 0.846 7 A HN 0.650 nan 8.150 nan 0.000 0.486 8 L N 0.039 121.234 121.223 -0.045 0.000 2.322 8 L HA 0.361 4.727 4.340 0.044 0.000 0.279 8 L C -0.085 176.737 176.870 -0.079 0.000 1.036 8 L CA -0.887 53.909 54.840 -0.074 0.000 0.807 8 L CB 1.355 43.346 42.059 -0.112 0.000 1.226 8 L HN 0.154 nan 8.230 nan 0.000 0.433 14 E N 0.257 120.479 120.200 0.037 0.000 2.374 14 E HA 0.412 4.789 4.350 0.044 0.000 0.260 14 E C -0.012 176.606 176.600 0.030 0.000 1.101 14 E CA -0.358 56.063 56.400 0.034 0.000 0.907 14 E CB 1.390 31.104 29.700 0.022 0.000 1.014 14 E HN 0.298 nan 8.360 nan 0.000 0.427 15 L N 1.713 122.950 121.223 0.024 0.000 2.483 15 L HA 0.008 4.375 4.340 0.044 0.000 0.276 15 L C 0.970 177.815 176.870 -0.041 0.000 1.213 15 L CA -0.190 54.638 54.840 -0.021 0.000 0.843 15 L CB 0.107 42.133 42.059 -0.054 0.000 1.107 15 L HN 0.549 nan 8.230 nan 0.000 0.487 16 S N 1.063 116.721 115.700 -0.070 0.000 2.593 16 S HA 0.084 4.580 4.470 0.044 0.000 0.269 16 S C 0.927 175.481 174.600 -0.077 0.000 1.334 16 S CA -0.721 57.441 58.200 -0.065 0.000 1.015 16 S CB 1.296 64.452 63.200 -0.072 0.000 0.912 16 S HN 0.594 nan 8.310 nan 0.000 0.541 17 E N 1.944 122.114 120.200 -0.050 0.000 2.038 17 E HA -0.082 4.295 4.350 0.044 0.000 0.195 17 E C -0.459 176.112 176.600 -0.047 0.000 1.000 17 E CA 1.565 57.942 56.400 -0.039 0.000 0.803 17 E CB -1.997 27.690 29.700 -0.022 0.000 0.750 17 E HN 0.696 nan 8.360 nan 0.000 0.448 18 P HA -0.066 nan 4.420 nan 0.000 0.218 18 P C 1.279 178.531 177.300 -0.080 0.000 1.149 18 P CA 1.380 64.451 63.100 -0.048 0.000 0.817 18 P CB -0.133 31.534 31.700 -0.056 0.000 0.785 19 T N 0.334 114.785 114.554 -0.173 0.000 2.821 19 T HA -0.065 4.312 4.350 0.044 0.000 0.267 19 T C 1.800 176.219 174.700 -0.468 0.000 1.046 19 T CA 1.195 63.077 62.100 -0.363 0.000 1.139 19 T CB -0.329 68.275 68.868 -0.439 0.000 0.871 19 T HN 0.264 nan 8.240 nan 0.000 0.454 20 K N 1.209 121.459 120.400 -0.251 0.000 2.097 20 K HA 0.024 4.371 4.320 0.044 0.000 0.206 20 K C 2.651 179.253 176.600 0.003 0.000 1.049 20 K CA 1.199 57.424 56.287 -0.103 0.000 0.933 20 K CB -0.249 32.229 32.500 -0.035 0.000 0.717 20 K HN 0.278 nan 8.250 nan 0.000 0.442 21 A N 0.751 123.577 122.820 0.009 0.000 1.898 21 A HA -0.194 4.153 4.320 0.044 0.000 0.216 21 A C 2.060 179.712 177.584 0.112 0.000 1.181 21 A CA 1.170 53.240 52.037 0.055 0.000 0.620 21 A CB -0.739 18.289 19.000 0.045 0.000 0.819 21 A HN 0.384 nan 8.150 nan 0.000 0.442 22 Y N -0.509 119.785 120.300 -0.010 0.000 2.181 22 Y HA -0.209 4.377 4.550 0.059 0.000 0.288 22 Y C 1.949 177.985 175.900 0.227 0.000 1.146 22 Y CA 1.716 59.855 58.100 0.065 0.000 1.164 22 Y CB -0.307 38.167 38.460 0.023 0.000 0.982 22 Y HN 0.293 nan 8.280 nan 0.000 0.515 23 F N -0.219 119.784 119.950 0.088 0.000 2.186 23 F HA -0.106 4.447 4.527 0.044 0.000 0.299 23 F C 2.609 178.383 175.800 -0.043 0.000 1.090 23 F CA 0.709 58.713 58.000 0.007 0.000 1.307 23 F CB -1.626 37.411 39.000 0.062 0.000 1.019 23 F HN 0.173 nan 8.300 nan 0.000 0.489 24 A N -0.023 122.902 122.820 0.174 0.000 1.902 24 A HA -0.206 4.141 4.320 0.044 0.000 0.217 24 A C 2.382 179.975 177.584 0.015 0.000 1.181 24 A CA 1.556 53.638 52.037 0.075 0.000 0.623 24 A CB -0.614 18.422 19.000 0.060 0.000 0.818 24 A HN 0.242 nan 8.150 nan 0.000 0.443 25 K N -0.779 119.612 120.400 -0.015 0.000 2.057 25 K HA -0.140 4.207 4.320 0.044 0.000 0.207 25 K C 2.158 178.690 176.600 -0.114 0.000 1.049 25 K CA 1.397 57.643 56.287 -0.068 0.000 0.931 25 K CB -0.472 31.974 32.500 -0.091 0.000 0.714 25 K HN 0.583 nan 8.250 nan 0.000 0.440 26 C N 0.837 120.031 119.300 -0.175 0.000 2.398 26 C HA -0.138 4.348 4.460 0.044 0.000 0.276 26 C C 2.624 177.553 174.990 -0.103 0.000 1.222 26 C CA 1.163 60.082 59.018 -0.166 0.000 1.746 26 C CB -0.687 26.946 27.740 -0.178 0.000 2.039 26 C HN 0.578 nan 8.230 nan 0.000 0.470 27 E N 1.186 121.340 120.200 -0.078 0.000 2.070 27 E HA -0.231 4.146 4.350 0.044 0.000 0.197 27 E C 1.846 178.413 176.600 -0.055 0.000 1.004 27 E CA 1.970 58.330 56.400 -0.066 0.000 0.805 27 E CB -0.291 29.388 29.700 -0.036 0.000 0.744 27 E HN 0.659 nan 8.360 nan 0.000 0.451 28 E N -0.114 120.060 120.200 -0.043 0.000 2.031 28 E HA -0.162 4.215 4.350 0.044 0.000 0.193 28 E C 2.181 178.760 176.600 -0.036 0.000 0.994 28 E CA 1.466 57.845 56.400 -0.034 0.000 0.800 28 E CB -0.052 29.634 29.700 -0.024 0.000 0.752 28 E HN 0.175 nan 8.360 nan 0.000 0.447 29 K N 0.062 120.436 120.400 -0.043 0.000 2.103 29 K HA -0.003 4.344 4.320 0.044 0.000 0.204 29 K C 1.891 178.472 176.600 -0.032 0.000 1.052 29 K CA 0.781 57.048 56.287 -0.034 0.000 0.945 29 K CB 0.209 32.686 32.500 -0.037 0.000 0.722 29 K HN 0.112 nan 8.250 nan 0.000 0.443 30 L N -1.462 119.732 121.223 -0.048 0.000 2.609 30 L HA 0.229 4.595 4.340 0.044 0.000 0.230 30 L C 1.156 177.982 176.870 -0.074 0.000 1.087 30 L CA 0.336 55.147 54.840 -0.049 0.000 0.874 30 L CB 0.445 42.469 42.059 -0.058 0.000 1.114 30 L HN 0.402 nan 8.230 nan 0.000 0.488 31 G N 1.576 110.330 108.800 -0.077 0.000 2.179 31 G HA2 -0.256 3.730 3.960 0.044 0.000 0.260 31 G HA3 -0.256 3.730 3.960 0.044 0.000 0.260 31 G C -0.066 174.758 174.900 -0.127 0.000 0.977 31 G CA 0.501 45.547 45.100 -0.091 0.000 0.641 31 G HN 0.318 nan 8.290 nan 0.000 0.533 32 L N -4.376 116.760 121.223 -0.146 0.000 2.866 32 L HA 0.756 5.122 4.340 0.044 0.000 0.262 32 L C -0.460 176.302 176.870 -0.181 0.000 0.986 32 L CA -1.542 53.187 54.840 -0.184 0.000 0.925 32 L CB 1.029 42.918 42.059 -0.283 0.000 1.484 32 L HN 0.274 nan 8.230 nan 0.000 0.414 33 V N 1.219 121.007 119.914 -0.210 0.000 2.348 33 V HA 0.463 4.609 4.120 0.044 0.000 0.270 33 V C -2.058 173.898 176.094 -0.231 0.000 1.037 33 V CA -1.383 60.748 62.300 -0.283 0.000 0.872 33 V CB 0.809 32.335 31.823 -0.495 0.000 1.002 33 V HN 0.685 nan 8.190 nan 0.000 0.464 34 P HA 0.010 nan 4.420 nan 0.000 0.260 34 P C 0.592 177.908 177.300 0.026 0.000 1.172 34 P CA 0.440 63.552 63.100 0.021 0.000 0.760 34 P CB 0.429 32.191 31.700 0.102 0.000 0.773 35 N N 2.321 121.104 118.700 0.139 0.000 2.289 35 N HA -0.113 4.653 4.740 0.044 0.000 0.184 35 N C 1.741 177.319 175.510 0.114 0.000 1.016 35 N CA 0.610 53.737 53.050 0.128 0.000 0.872 35 N CB -0.720 37.889 38.487 0.204 0.000 0.973 35 N HN 0.190 nan 8.380 nan 0.000 0.433 36 V N 1.195 121.184 119.914 0.126 0.000 2.392 36 V HA -0.171 3.976 4.120 0.044 0.000 0.249 36 V C 1.949 178.054 176.094 0.019 0.000 1.059 36 V CA 1.319 63.560 62.300 -0.097 0.000 1.051 36 V CB -0.244 31.424 31.823 -0.259 0.000 0.658 36 V HN 0.240 nan 8.190 nan 0.000 0.455 37 L N -0.662 120.602 121.223 0.069 0.000 2.072 37 L HA -0.146 4.220 4.340 0.044 0.000 0.205 37 L C 2.671 179.708 176.870 0.278 0.000 1.079 37 L CA 1.883 56.837 54.840 0.189 0.000 0.752 37 L CB -0.673 41.517 42.059 0.218 0.000 0.906 37 L HN 0.282 nan 8.230 nan 0.000 0.436 38 K N 0.419 120.872 120.400 0.088 0.000 2.063 38 K HA -0.166 4.181 4.320 0.044 0.000 0.208 38 K C 2.246 178.964 176.600 0.197 0.000 1.048 38 K CA 1.485 57.869 56.287 0.163 0.000 0.928 38 K CB -0.315 32.196 32.500 0.018 0.000 0.713 38 K HN 0.266 nan 8.250 nan 0.000 0.442 39 A N 0.615 123.507 122.820 0.119 0.000 1.933 39 A HA -0.173 4.174 4.320 0.044 0.000 0.218 39 A C 1.787 179.428 177.584 0.095 0.000 1.175 39 A CA 1.303 53.382 52.037 0.069 0.000 0.628 39 A CB -0.733 18.230 19.000 -0.062 0.000 0.814 39 A HN 0.319 nan 8.150 nan 0.000 0.444 40 Y N -0.340 119.973 120.300 0.022 0.000 2.571 40 Y HA 0.099 4.677 4.550 0.047 0.000 0.294 40 Y C 2.573 178.365 175.900 -0.180 0.000 1.141 40 Y CA 0.421 58.450 58.100 -0.119 0.000 1.308 40 Y CB -0.212 38.147 38.460 -0.168 0.000 1.002 40 Y HN 0.340 nan 8.280 nan 0.000 0.551 41 A N 0.152 123.076 122.820 0.173 0.000 2.172 41 A HA -0.164 4.182 4.320 0.044 0.000 0.216 41 A C 1.811 179.430 177.584 0.059 0.000 1.154 41 A CA 1.017 53.135 52.037 0.135 0.000 0.701 41 A CB -1.523 17.657 19.000 0.301 0.000 0.789 41 A HN 0.656 nan 8.150 nan 0.000 0.465 42 F N -0.948 119.029 119.950 0.046 0.000 2.546 42 F HA 0.163 4.717 4.527 0.045 0.000 0.298 42 F C 0.176 175.984 175.800 0.013 0.000 1.120 42 F CA 0.456 58.465 58.000 0.015 0.000 1.456 42 F CB -0.018 38.975 39.000 -0.011 0.000 1.088 42 F HN 0.140 nan 8.300 nan 0.000 0.572 43 D N 0.406 120.466 120.400 -0.566 0.000 2.616 43 D HA 0.099 4.765 4.640 0.044 0.000 0.238 43 D C -0.131 176.021 176.300 -0.247 0.000 1.354 43 D CA -0.313 53.468 54.000 -0.365 0.000 0.970 43 D CB 1.145 41.655 40.800 -0.484 0.000 1.369 43 D HN -0.083 nan 8.370 nan 0.000 0.585 44 D N 2.757 123.073 120.400 -0.139 0.000 2.178 44 D HA -0.113 4.554 4.640 0.044 0.000 0.202 44 D C 2.080 178.325 176.300 -0.092 0.000 0.974 44 D CA 1.416 55.348 54.000 -0.114 0.000 0.841 44 D CB 0.179 40.917 40.800 -0.104 0.000 0.953 44 D HN 0.602 nan 8.370 nan 0.000 0.478 45 K N 1.755 122.108 120.400 -0.078 0.000 2.032 45 K HA -0.203 4.144 4.320 0.044 0.000 0.209 45 K C 2.032 178.614 176.600 -0.030 0.000 1.048 45 K CA 1.581 57.839 56.287 -0.049 0.000 0.927 45 K CB -0.867 31.614 32.500 -0.032 0.000 0.712 45 K HN 0.219 nan 8.250 nan 0.000 0.441 46 K N -0.426 119.951 120.400 -0.038 0.000 2.057 46 K HA 0.003 4.350 4.320 0.044 0.000 0.206 46 K C 2.243 178.894 176.600 0.086 0.000 1.050 46 K CA 1.069 57.386 56.287 0.050 0.000 0.935 46 K CB -0.293 32.223 32.500 0.027 0.000 0.715 46 K HN 0.212 nan 8.250 nan 0.000 0.439 47 L N 1.695 122.937 121.223 0.033 0.000 2.012 47 L HA -0.172 4.195 4.340 0.044 0.000 0.210 47 L C 2.285 179.141 176.870 -0.022 0.000 1.073 47 L CA 1.710 56.561 54.840 0.018 0.000 0.748 47 L CB -0.426 41.635 42.059 0.002 0.000 0.891 47 L HN 0.032 nan 8.230 nan 0.000 0.431 48 R N -0.025 120.435 120.500 -0.066 0.000 2.094 48 R HA -0.120 4.246 4.340 0.044 0.000 0.239 48 R C 2.205 178.474 176.300 -0.053 0.000 1.137 48 R CA 1.670 57.718 56.100 -0.087 0.000 0.943 48 R CB -1.297 28.953 30.300 -0.084 0.000 0.850 48 R HN 0.560 nan 8.270 nan 0.000 0.433 49 A N -0.009 122.802 122.820 -0.016 0.000 1.908 49 A HA -0.199 4.147 4.320 0.044 0.000 0.218 49 A C 2.154 179.740 177.584 0.004 0.000 1.181 49 A CA 1.475 53.515 52.037 0.005 0.000 0.627 49 A CB -0.755 18.270 19.000 0.042 0.000 0.818 49 A HN 0.386 nan 8.150 nan 0.000 0.445 50 F N 1.951 121.811 119.950 -0.150 0.000 2.051 50 F HA -0.196 4.355 4.527 0.040 0.000 0.296 50 F C 2.777 178.534 175.800 -0.071 0.000 1.122 50 F CA 2.642 60.516 58.000 -0.211 0.000 1.201 50 F CB -0.897 37.690 39.000 -0.687 0.000 0.978 50 F HN 0.328 nan 8.300 nan 0.000 0.472 51 T N -2.330 112.079 114.554 -0.242 0.000 2.867 51 T HA -0.158 4.218 4.350 0.044 0.000 0.268 51 T C 1.662 176.276 174.700 -0.143 0.000 1.057 51 T CA 1.421 63.393 62.100 -0.213 0.000 1.136 51 T CB -0.699 68.147 68.868 -0.037 0.000 0.874 51 T HN 0.225 nan 8.240 nan 0.000 0.466 52 D N 1.432 121.759 120.400 -0.122 0.000 2.097 52 D HA 0.015 4.681 4.640 0.044 0.000 0.195 52 D C 2.087 178.309 176.300 -0.129 0.000 0.989 52 D CA 0.979 54.923 54.000 -0.092 0.000 0.827 52 D CB -0.321 40.440 40.800 -0.065 0.000 0.966 52 D HN 0.436 nan 8.370 nan 0.000 0.456 53 I N -0.254 120.217 120.570 -0.167 0.000 2.286 53 I HA -0.260 3.936 4.170 0.044 0.000 0.245 53 I C 2.292 178.155 176.117 -0.424 0.000 1.104 53 I CA 0.672 61.835 61.300 -0.228 0.000 1.397 53 I CB -0.214 37.711 38.000 -0.125 0.000 1.072 53 I HN 0.003 nan 8.210 nan 0.000 0.417 54 Y N 2.414 122.362 120.300 -0.587 0.000 2.097 54 Y HA -0.310 4.252 4.550 0.020 0.000 0.282 54 Y C 2.438 178.134 175.900 -0.340 0.000 1.152 54 Y CA 1.931 59.670 58.100 -0.601 0.000 1.136 54 Y CB -0.269 37.796 38.460 -0.659 0.000 0.975 54 Y HN 0.180 nan 8.280 nan 0.000 0.498 55 N N 0.362 118.996 118.700 -0.108 0.000 2.223 55 N HA -0.170 4.597 4.740 0.044 0.000 0.185 55 N C 1.457 176.873 175.510 -0.156 0.000 1.016 55 N CA 1.635 54.642 53.050 -0.073 0.000 0.863 55 N CB -0.616 37.885 38.487 0.023 0.000 0.983 55 N HN 0.539 nan 8.380 nan 0.000 0.429 56 D N -0.071 120.224 120.400 -0.175 0.000 2.097 56 D HA -0.037 4.629 4.640 0.044 0.000 0.197 56 D C 0.796 176.983 176.300 -0.190 0.000 0.984 56 D CA 0.320 54.233 54.000 -0.144 0.000 0.826 56 D CB 0.067 40.797 40.800 -0.117 0.000 0.973 56 D HN 0.003 nan 8.370 nan 0.000 0.460 60 G N 0.546 109.302 108.800 -0.073 0.000 2.684 60 G HA2 0.212 4.198 3.960 0.044 0.000 0.255 60 G HA3 0.212 4.198 3.960 0.044 0.000 0.255 60 G C -0.292 174.587 174.900 -0.034 0.000 1.219 60 G CA -0.102 44.969 45.100 -0.049 0.000 0.901 60 G HN 0.102 nan 8.290 nan 0.000 0.548 61 E N -0.881 119.304 120.200 -0.025 0.000 2.384 61 E HA 0.373 4.750 4.350 0.044 0.000 0.266 61 E C -0.145 176.448 176.600 -0.012 0.000 1.012 61 E CA 0.241 56.631 56.400 -0.017 0.000 0.901 61 E CB 0.657 30.346 29.700 -0.018 0.000 0.967 61 E HN 0.356 nan 8.360 nan 0.000 0.435 62 S N 1.351 117.049 115.700 -0.003 0.000 2.567 62 S HA 0.408 4.905 4.470 0.044 0.000 0.270 62 S C 0.449 175.061 174.600 0.020 0.000 1.152 62 S CA -0.146 58.060 58.200 0.010 0.000 0.835 62 S CB 1.281 64.487 63.200 0.009 0.000 1.115 62 S HN 0.544 nan 8.310 nan 0.000 0.459 63 G N 1.212 110.035 108.800 0.039 0.000 2.744 63 G HA2 0.191 4.177 3.960 0.044 0.000 0.211 63 G HA3 0.191 4.177 3.960 0.044 0.000 0.211 63 G C 0.229 175.178 174.900 0.082 0.000 1.143 63 G CA 0.262 45.397 45.100 0.059 0.000 0.788 63 G HN 0.574 nan 8.290 nan 0.000 0.534 64 L N 2.106 123.367 121.223 0.064 0.000 2.312 64 L HA 0.331 4.697 4.340 0.044 0.000 0.281 64 L C 0.898 177.785 176.870 0.029 0.000 1.070 64 L CA -0.769 54.105 54.840 0.056 0.000 0.805 64 L CB 1.467 43.535 42.059 0.016 0.000 1.174 64 L HN 0.118 nan 8.230 nan 0.000 0.434 65 S N 1.969 117.687 115.700 0.030 0.000 2.596 65 S HA 0.135 4.632 4.470 0.044 0.000 0.260 65 S C 0.824 175.426 174.600 0.003 0.000 1.336 65 S CA -0.587 57.622 58.200 0.016 0.000 0.993 65 S CB 0.978 64.189 63.200 0.019 0.000 0.923 65 S HN 0.606 nan 8.310 nan 0.000 0.567 66 K N -0.471 119.930 120.400 0.002 0.000 2.148 66 K HA -0.024 4.322 4.320 0.044 0.000 0.204 66 K C 1.850 178.450 176.600 -0.001 0.000 1.050 66 K CA 0.762 57.048 56.287 -0.003 0.000 0.942 66 K CB -0.444 32.061 32.500 0.008 0.000 0.724 66 K HN 0.464 nan 8.250 nan 0.000 0.446 67 L N 1.795 123.022 121.223 0.005 0.000 2.072 67 L HA -0.136 4.231 4.340 0.044 0.000 0.205 67 L C 1.415 178.278 176.870 -0.011 0.000 1.079 67 L CA 1.885 56.728 54.840 0.004 0.000 0.752 67 L CB -0.426 41.639 42.059 0.011 0.000 0.906 67 L HN 0.072 nan 8.230 nan 0.000 0.436 68 D N -0.140 120.256 120.400 -0.006 0.000 2.133 68 D HA -0.239 4.428 4.640 0.044 0.000 0.192 68 D C 2.309 178.579 176.300 -0.049 0.000 1.001 68 D CA 1.594 55.585 54.000 -0.015 0.000 0.844 68 D CB -0.082 40.724 40.800 0.010 0.000 0.944 68 D HN 0.385 nan 8.370 nan 0.000 0.447 69 R N 0.252 120.722 120.500 -0.050 0.000 2.090 69 R HA 0.002 4.369 4.340 0.044 0.000 0.228 69 R C 1.142 177.371 176.300 -0.119 0.000 1.110 69 R CA 0.428 56.483 56.100 -0.074 0.000 0.973 69 R CB 0.166 30.427 30.300 -0.064 0.000 0.869 69 R HN 0.217 nan 8.270 nan 0.000 0.440 73 A N 1.052 123.595 122.820 -0.461 0.000 1.903 73 A HA -0.186 4.161 4.320 0.044 0.000 0.219 73 A C 2.139 179.368 177.584 -0.592 0.000 1.191 73 A CA 2.726 54.153 52.037 -1.018 0.000 0.638 73 A CB -0.794 17.238 19.000 -1.614 0.000 0.823 73 A HN 0.254 nan 8.150 nan 0.000 0.451 74 V N -0.685 119.032 119.914 -0.329 0.000 2.488 74 V HA -0.108 4.038 4.120 0.044 0.000 0.246 74 V C 2.986 179.031 176.094 -0.081 0.000 1.046 74 V CA 1.617 63.830 62.300 -0.144 0.000 1.053 74 V CB -1.070 30.715 31.823 -0.063 0.000 0.679 74 V HN 0.631 nan 8.190 nan 0.000 0.458 75 A N 0.050 122.810 122.820 -0.099 0.000 1.898 75 A HA -0.140 4.207 4.320 0.044 0.000 0.216 75 A C 2.390 179.957 177.584 -0.028 0.000 1.181 75 A CA 1.969 53.983 52.037 -0.038 0.000 0.620 75 A CB -0.647 18.242 19.000 -0.185 0.000 0.819 75 A HN 0.315 nan 8.150 nan 0.000 0.442 76 V N 0.055 119.929 119.914 -0.067 0.000 2.287 76 V HA -0.242 3.904 4.120 0.044 0.000 0.248 76 V C 2.762 178.855 176.094 -0.003 0.000 1.053 76 V CA 2.430 64.716 62.300 -0.023 0.000 1.027 76 V CB -0.895 30.936 31.823 0.014 0.000 0.646 76 V HN 0.559 nan 8.190 nan 0.000 0.447 77 S N -0.482 115.213 115.700 -0.008 0.000 2.419 77 S HA -0.192 4.305 4.470 0.044 0.000 0.233 77 S C 2.188 176.796 174.600 0.014 0.000 1.016 77 S CA 1.598 59.821 58.200 0.040 0.000 0.974 77 S CB -0.308 62.928 63.200 0.059 0.000 0.786 77 S HN 0.622 nan 8.310 nan 0.000 0.492 78 S N 1.339 117.031 115.700 -0.014 0.000 2.357 78 S HA 0.019 4.515 4.470 0.044 0.000 0.221 78 S C 1.787 176.259 174.600 -0.214 0.000 1.031 78 S CA 0.712 58.882 58.200 -0.051 0.000 0.982 78 S CB -0.377 62.832 63.200 0.015 0.000 0.853 78 S HN 0.444 nan 8.310 nan 0.000 0.458 79 I N 2.309 122.800 120.570 -0.131 0.000 2.208 79 I HA -0.172 4.024 4.170 0.044 0.000 0.245 79 I C 1.724 177.703 176.117 -0.229 0.000 1.097 79 I CA 1.153 62.352 61.300 -0.168 0.000 1.363 79 I CB -0.335 37.633 38.000 -0.054 0.000 1.051 79 I HN 0.299 nan 8.210 nan 0.000 0.413 80 N N -0.538 118.092 118.700 -0.117 0.000 2.461 80 N HA -0.072 4.695 4.740 0.044 0.000 0.188 80 N C -0.051 175.492 175.510 0.056 0.000 1.134 80 N CA 0.400 53.436 53.050 -0.023 0.000 0.878 80 N CB -0.205 38.302 38.487 0.034 0.000 0.972 80 N HN 0.319 nan 8.380 nan 0.000 0.456 81 H N -1.139 117.976 119.070 0.076 0.000 2.692 81 H HA -0.184 4.399 4.556 0.044 0.000 0.316 81 H C -0.047 175.355 175.328 0.122 0.000 1.176 81 H CA 0.380 56.481 56.048 0.088 0.000 1.142 81 H CB -1.965 27.837 29.762 0.067 0.000 1.475 81 H HN 0.244 nan 8.280 nan 0.000 0.423 82 C N 1.795 121.223 119.300 0.214 0.000 2.322 82 C HA 0.151 4.637 4.460 0.044 0.000 0.343 82 C C 2.102 177.253 174.990 0.268 0.000 1.190 82 C CA -0.451 58.704 59.018 0.227 0.000 1.704 82 C CB -1.293 26.567 27.740 0.199 0.000 2.293 82 C HN 0.576 nan 8.230 nan 0.000 0.523 83 Y N 5.424 125.820 120.300 0.160 0.000 2.145 83 Y HA -0.164 4.417 4.550 0.051 0.000 0.286 83 Y C 1.836 177.818 175.900 0.138 0.000 1.145 83 Y CA 2.467 60.651 58.100 0.139 0.000 1.148 83 Y CB -1.035 37.498 38.460 0.121 0.000 0.981 83 Y HN 0.828 nan 8.280 nan 0.000 0.507 84 Y N 0.026 120.258 120.300 -0.114 0.000 2.040 84 Y HA -0.369 4.205 4.550 0.039 0.000 0.275 84 Y C 2.672 178.490 175.900 -0.136 0.000 1.171 84 Y CA 2.287 60.272 58.100 -0.192 0.000 1.123 84 Y CB -0.989 37.453 38.460 -0.031 0.000 0.963 84 Y HN 0.281 nan 8.280 nan 0.000 0.493 85 C N -0.402 119.066 119.300 0.281 0.000 2.457 85 C HA -0.078 4.408 4.460 0.044 0.000 0.278 85 C C 2.785 177.854 174.990 0.131 0.000 1.309 85 C CA 0.756 59.977 59.018 0.340 0.000 1.735 85 C CB -1.395 26.614 27.740 0.448 0.000 1.992 85 C HN 0.577 nan 8.230 nan 0.000 0.493 86 L N 0.533 121.802 121.223 0.077 0.000 2.083 86 L HA -0.163 4.203 4.340 0.044 0.000 0.209 86 L C 2.666 179.504 176.870 -0.052 0.000 1.083 86 L CA 1.631 56.496 54.840 0.042 0.000 0.752 86 L CB -0.960 41.161 42.059 0.103 0.000 0.899 86 L HN 0.380 nan 8.230 nan 0.000 0.433 87 T N -0.346 114.101 114.554 -0.179 0.000 2.701 87 T HA -0.124 4.252 4.350 0.044 0.000 0.263 87 T C 1.991 176.362 174.700 -0.548 0.000 1.040 87 T CA 1.362 63.283 62.100 -0.298 0.000 1.147 87 T CB -0.207 68.371 68.868 -0.483 0.000 0.865 87 T HN 0.434 nan 8.240 nan 0.000 0.426 88 A N 1.240 123.576 122.820 -0.806 0.000 1.872 88 A HA -0.105 4.242 4.320 0.044 0.000 0.214 88 A C 2.115 179.210 177.584 -0.814 0.000 1.187 88 A CA 1.121 52.377 52.037 -1.302 0.000 0.614 88 A CB -0.665 17.633 19.000 -1.171 0.000 0.826 88 A HN 0.547 nan 8.150 nan 0.000 0.442 89 H N -0.743 118.184 119.070 -0.238 0.000 2.448 89 H HA 0.006 4.588 4.556 0.045 0.000 0.292 89 H C 2.437 177.697 175.328 -0.113 0.000 1.035 89 H CA 0.880 56.851 56.048 -0.129 0.000 1.349 89 H CB -0.584 29.099 29.762 -0.132 0.000 1.425 89 H HN 0.499 nan 8.280 nan 0.000 0.539 90 G N 1.183 109.964 108.800 -0.033 0.000 2.491 90 G HA2 -0.298 3.689 3.960 0.044 0.000 0.218 90 G HA3 -0.298 3.689 3.960 0.044 0.000 0.218 90 G C 1.997 176.883 174.900 -0.024 0.000 1.180 90 G CA 1.473 46.562 45.100 -0.018 0.000 0.774 90 G HN 0.479 nan 8.290 nan 0.000 0.562 91 A N 1.063 123.838 122.820 -0.075 0.000 1.940 91 A HA 0.191 4.538 4.320 0.044 0.000 0.219 91 A C 2.814 180.400 177.584 0.004 0.000 1.176 91 A CA 2.417 54.442 52.037 -0.020 0.000 0.631 91 A CB -0.754 18.253 19.000 0.011 0.000 0.814 91 A HN 0.884 nan 8.150 nan 0.000 0.446 92 A N -0.610 122.200 122.820 -0.018 0.000 1.902 92 A HA 0.010 4.357 4.320 0.044 0.000 0.217 92 A C 2.229 179.838 177.584 0.042 0.000 1.181 92 A CA 1.744 53.805 52.037 0.041 0.000 0.623 92 A CB -0.927 18.129 19.000 0.093 0.000 0.818 92 A HN 0.398 nan 8.150 nan 0.000 0.443 93 V N 0.270 120.203 119.914 0.032 0.000 2.295 93 V HA -0.292 3.855 4.120 0.044 0.000 0.246 93 V C 2.671 178.782 176.094 0.027 0.000 1.049 93 V CA 2.281 64.597 62.300 0.026 0.000 1.024 93 V CB -0.857 30.977 31.823 0.018 0.000 0.648 93 V HN 0.525 nan 8.190 nan 0.000 0.447 94 R N -0.372 120.145 120.500 0.028 0.000 2.073 94 R HA -0.229 4.137 4.340 0.044 0.000 0.234 94 R C 2.414 178.733 176.300 0.031 0.000 1.134 94 R CA 1.964 58.082 56.100 0.030 0.000 0.952 94 R CB -0.406 29.914 30.300 0.033 0.000 0.850 94 R HN 0.580 nan 8.270 nan 0.000 0.433 95 Q N 0.938 120.759 119.800 0.035 0.000 2.020 95 Q HA -0.122 4.245 4.340 0.044 0.000 0.202 95 Q C 2.199 178.218 176.000 0.032 0.000 0.982 95 Q CA 1.357 57.182 55.803 0.036 0.000 0.838 95 Q CB -0.037 28.728 28.738 0.045 0.000 0.899 95 Q HN 0.298 nan 8.270 nan 0.000 0.423 96 L N 0.241 121.485 121.223 0.034 0.000 2.083 96 L HA -0.162 4.204 4.340 0.044 0.000 0.209 96 L C 2.592 179.476 176.870 0.025 0.000 1.083 96 L CA 1.461 56.320 54.840 0.030 0.000 0.752 96 L CB -0.354 41.724 42.059 0.032 0.000 0.899 96 L HN 0.373 nan 8.230 nan 0.000 0.433 97 S N -1.130 114.584 115.700 0.024 0.000 2.470 97 S HA 0.060 4.556 4.470 0.044 0.000 0.225 97 S C 1.657 176.270 174.600 0.021 0.000 1.006 97 S CA 0.450 58.663 58.200 0.022 0.000 0.934 97 S CB 0.189 63.403 63.200 0.023 0.000 0.778 97 S HN 0.503 nan 8.310 nan 0.000 0.517 98 G N 1.310 110.123 108.800 0.023 0.000 2.168 98 G HA2 -0.247 3.739 3.960 0.044 0.000 0.257 98 G HA3 -0.247 3.739 3.960 0.044 0.000 0.257 98 G C -0.281 174.632 174.900 0.021 0.000 0.997 98 G CA 0.388 45.501 45.100 0.021 0.000 0.708 98 G HN 0.702 nan 8.290 nan 0.000 0.520 99 D N -0.476 119.938 120.400 0.023 0.000 2.440 99 D HA 0.522 5.189 4.640 0.044 0.000 0.252 99 D C -0.811 175.505 176.300 0.026 0.000 1.180 99 D CA -2.191 51.823 54.000 0.023 0.000 0.894 99 D CB 1.497 42.311 40.800 0.023 0.000 1.111 99 D HN 0.065 nan 8.370 nan 0.000 0.544 100 P HA -0.091 nan 4.420 nan 0.000 0.215 100 P C 1.248 178.566 177.300 0.030 0.000 1.153 100 P CA 1.337 64.455 63.100 0.029 0.000 0.853 100 P CB 0.217 31.934 31.700 0.028 0.000 0.788 101 A N -0.367 122.469 122.820 0.028 0.000 1.927 101 A HA -0.239 4.107 4.320 0.044 0.000 0.220 101 A C 2.172 179.776 177.584 0.032 0.000 1.185 101 A CA 2.004 54.058 52.037 0.028 0.000 0.639 101 A CB -1.745 17.270 19.000 0.024 0.000 0.820 101 A HN 0.208 nan 8.150 nan 0.000 0.451 102 L N -0.166 121.077 121.223 0.033 0.000 2.093 102 L HA 0.050 4.417 4.340 0.044 0.000 0.208 102 L C 2.414 179.308 176.870 0.041 0.000 1.085 102 L CA 2.162 57.025 54.840 0.038 0.000 0.755 102 L CB -1.069 41.011 42.059 0.034 0.000 0.904 102 L HN 0.302 nan 8.230 nan 0.000 0.435 103 G N -0.679 108.143 108.800 0.036 0.000 2.446 103 G HA2 -0.182 3.804 3.960 0.044 0.000 0.217 103 G HA3 -0.182 3.804 3.960 0.044 0.000 0.217 103 G C 0.896 175.821 174.900 0.043 0.000 1.168 103 G CA 0.397 45.518 45.100 0.036 0.000 0.771 103 G HN 0.402 nan 8.290 nan 0.000 0.551 110 F N 2.690 122.641 119.950 0.001 0.000 2.307 110 F HA 0.082 4.636 4.527 0.045 0.000 0.301 110 F C 1.690 177.495 175.800 0.008 0.000 1.076 110 F CA 0.699 58.701 58.000 0.003 0.000 1.383 110 F CB -0.175 38.825 39.000 -0.000 0.000 1.055 110 F HN 0.298 nan 8.300 nan 0.000 0.526 111 R N 0.907 121.036 120.500 -0.619 0.000 2.200 111 R HA -0.031 4.335 4.340 0.044 0.000 0.234 111 R C 2.286 178.520 176.300 -0.111 0.000 1.127 111 R CA 0.934 56.820 56.100 -0.357 0.000 0.989 111 R CB -0.600 29.430 30.300 -0.451 0.000 0.869 111 R HN 0.493 nan 8.270 nan 0.000 0.459 112 A N 0.562 123.335 122.820 -0.079 0.000 2.169 112 A HA 0.146 4.492 4.320 0.044 0.000 0.212 112 A C 2.147 179.743 177.584 0.020 0.000 1.153 112 A CA 0.920 52.943 52.037 -0.024 0.000 0.756 112 A CB -0.140 18.848 19.000 -0.021 0.000 0.813 112 A HN 0.336 nan 8.150 nan 0.000 0.471 113 A N -0.486 122.369 122.820 0.058 0.000 1.968 113 A HA 0.119 4.466 4.320 0.044 0.000 0.217 113 A C 0.499 178.121 177.584 0.063 0.000 1.169 113 A CA 1.049 53.131 52.037 0.075 0.000 0.638 113 A CB -0.136 18.933 19.000 0.116 0.000 0.812 113 A HN 0.431 nan 8.150 nan 0.000 0.446 114 D N -1.261 119.178 120.400 0.065 0.000 2.922 114 D HA -0.102 4.564 4.640 0.044 0.000 0.252 114 D C -0.491 175.843 176.300 0.056 0.000 1.070 114 D CA 0.649 54.680 54.000 0.052 0.000 0.813 114 D CB -1.714 39.107 40.800 0.035 0.000 1.046 114 D HN 0.441 nan 8.370 nan 0.000 0.429 115 L N 0.119 121.386 121.223 0.073 0.000 2.416 115 L HA 0.418 4.785 4.340 0.044 0.000 0.262 115 L C 1.594 178.497 176.870 0.055 0.000 1.093 115 L CA -0.744 54.138 54.840 0.068 0.000 0.801 115 L CB 0.984 43.099 42.059 0.094 0.000 1.191 115 L HN 0.198 nan 8.230 nan 0.000 0.459 116 S N 0.391 116.117 115.700 0.043 0.000 2.587 116 S HA 0.100 4.596 4.470 0.044 0.000 0.260 116 S C -1.977 172.647 174.600 0.041 0.000 1.353 116 S CA -0.857 57.362 58.200 0.032 0.000 0.995 116 S CB 0.246 63.457 63.200 0.018 0.000 0.912 116 S HN 0.434 nan 8.310 nan 0.000 0.568 117 P HA -0.019 nan 4.420 nan 0.000 0.219 117 P C 1.661 178.986 177.300 0.042 0.000 1.150 117 P CA 0.808 63.927 63.100 0.032 0.000 0.814 117 P CB 0.023 31.729 31.700 0.011 0.000 0.787 118 R N 0.250 120.758 120.500 0.013 0.000 2.062 118 R HA -0.150 4.216 4.340 0.044 0.000 0.231 118 R C 2.185 178.584 176.300 0.165 0.000 1.136 118 R CA 1.689 57.798 56.100 0.016 0.000 0.948 118 R CB -0.520 29.726 30.300 -0.091 0.000 0.845 118 R HN 0.159 nan 8.270 nan 0.000 0.430 119 Q N -0.697 119.168 119.800 0.109 0.000 2.124 119 Q HA -0.113 4.253 4.340 0.044 0.000 0.202 119 Q C 1.975 178.012 176.000 0.062 0.000 0.977 119 Q CA 2.221 58.080 55.803 0.093 0.000 0.850 119 Q CB 0.047 28.818 28.738 0.055 0.000 0.901 119 Q HN 0.395 nan 8.270 nan 0.000 0.429 120 T N 1.044 115.648 114.554 0.083 0.000 2.777 120 T HA -0.030 4.346 4.350 0.044 0.000 0.266 120 T C 0.992 175.753 174.700 0.101 0.000 1.040 120 T CA 0.634 62.794 62.100 0.100 0.000 1.141 120 T CB -0.328 68.616 68.868 0.127 0.000 0.868 120 T HN 0.400 nan 8.240 nan 0.000 0.444 124 E N 0.742 120.924 120.200 -0.029 0.000 2.153 124 E HA -0.164 4.213 4.350 0.044 0.000 0.194 124 E C 1.748 178.393 176.600 0.075 0.000 0.988 124 E CA 1.725 58.179 56.400 0.091 0.000 0.811 124 E CB -0.035 29.748 29.700 0.139 0.000 0.746 124 E HN 0.435 nan 8.360 nan 0.000 0.466 125 F N 1.281 121.202 119.950 -0.049 0.000 2.206 125 F HA -0.036 4.517 4.527 0.043 0.000 0.298 125 F C 2.235 177.992 175.800 -0.071 0.000 1.090 125 F CA 1.235 59.202 58.000 -0.056 0.000 1.323 125 F CB -0.113 38.838 39.000 -0.081 0.000 1.028 125 F HN -0.034 nan 8.300 nan 0.000 0.492 126 A N -0.333 122.478 122.820 -0.016 0.000 1.969 126 A HA -0.071 4.275 4.320 0.044 0.000 0.218 126 A C 2.242 179.745 177.584 -0.136 0.000 1.169 126 A CA 1.677 53.655 52.037 -0.098 0.000 0.635 126 A CB -1.258 17.698 19.000 -0.074 0.000 0.810 126 A HN 0.263 nan 8.150 nan 0.000 0.445 127 V N 0.187 120.044 119.914 -0.096 0.000 2.307 127 V HA -0.260 3.886 4.120 0.044 0.000 0.245 127 V C 2.527 178.572 176.094 -0.082 0.000 1.045 127 V CA 2.383 64.665 62.300 -0.030 0.000 1.024 127 V CB -0.625 31.248 31.823 0.085 0.000 0.651 127 V HN 0.684 nan 8.190 nan 0.000 0.449 128 K N -0.289 120.029 120.400 -0.138 0.000 2.026 128 K HA -0.200 4.147 4.320 0.044 0.000 0.208 128 K C 2.165 178.622 176.600 -0.238 0.000 1.048 128 K CA 1.567 57.751 56.287 -0.171 0.000 0.929 128 K CB -0.280 32.110 32.500 -0.183 0.000 0.713 128 K HN 0.287 nan 8.250 nan 0.000 0.439 129 L N 1.206 122.192 121.223 -0.394 0.000 2.127 129 L HA -0.162 4.204 4.340 0.044 0.000 0.211 129 L C 1.932 178.693 176.870 -0.181 0.000 1.089 129 L CA 1.917 56.545 54.840 -0.353 0.000 0.757 129 L CB -0.642 41.132 42.059 -0.474 0.000 0.899 129 L HN 0.229 nan 8.230 nan 0.000 0.434 130 T N -1.129 113.342 114.554 -0.138 0.000 2.851 130 T HA -0.095 4.281 4.350 0.044 0.000 0.262 130 T C 1.676 176.341 174.700 -0.059 0.000 1.043 130 T CA 1.543 63.598 62.100 -0.075 0.000 1.140 130 T CB -0.045 68.794 68.868 -0.049 0.000 0.872 130 T HN 0.432 nan 8.240 nan 0.000 0.446 131 E N 1.051 121.215 120.200 -0.060 0.000 2.190 131 E HA 0.004 4.380 4.350 0.044 0.000 0.191 131 E C 0.639 177.214 176.600 -0.043 0.000 0.978 131 E CA 0.583 56.960 56.400 -0.040 0.000 0.839 131 E CB 0.288 29.972 29.700 -0.028 0.000 0.787 131 E HN 0.650 nan 8.360 nan 0.000 0.473 132 E N -0.086 120.077 120.200 -0.062 0.000 3.284 132 E HA 0.124 4.501 4.350 0.044 0.000 0.277 132 E C -2.479 174.077 176.600 -0.073 0.000 1.218 132 E CA -1.260 55.107 56.400 -0.055 0.000 0.925 132 E CB 0.986 30.662 29.700 -0.041 0.000 1.409 132 E HN -0.054 nan 8.360 nan 0.000 0.388 133 P HA -0.210 nan 4.420 nan 0.000 0.218 133 P C 1.481 178.748 177.300 -0.054 0.000 1.149 133 P CA 1.578 64.629 63.100 -0.082 0.000 0.817 133 P CB 0.214 31.873 31.700 -0.069 0.000 0.785 134 A N 0.762 123.559 122.820 -0.037 0.000 2.042 134 A HA -0.196 4.151 4.320 0.044 0.000 0.222 134 A C 1.986 179.558 177.584 -0.020 0.000 1.167 134 A CA 1.633 53.657 52.037 -0.023 0.000 0.649 134 A CB -0.954 18.036 19.000 -0.017 0.000 0.809 134 A HN 0.259 nan 8.150 nan 0.000 0.457 135 K N -0.562 119.820 120.400 -0.029 0.000 2.372 135 K HA 0.240 4.587 4.320 0.044 0.000 0.200 135 K C -0.368 176.221 176.600 -0.019 0.000 1.022 135 K CA -0.359 55.916 56.287 -0.020 0.000 1.125 135 K CB 0.370 32.858 32.500 -0.020 0.000 0.855 135 K HN 0.318 nan 8.250 nan 0.000 0.524 136 I N 3.155 123.708 120.570 -0.029 0.000 2.618 136 I HA -0.013 4.184 4.170 0.044 0.000 0.284 136 I C 0.667 176.804 176.117 0.032 0.000 1.146 136 I CA 0.269 61.563 61.300 -0.009 0.000 1.425 136 I CB 0.150 38.138 38.000 -0.020 0.000 1.383 136 I HN -0.156 nan 8.210 nan 0.000 0.562 137 V N 3.399 123.348 119.914 0.057 0.000 3.156 137 V HA 0.515 4.662 4.120 0.044 0.000 0.310 137 V C 0.906 177.047 176.094 0.078 0.000 1.234 137 V CA -0.763 61.571 62.300 0.057 0.000 1.065 137 V CB 1.612 33.460 31.823 0.041 0.000 1.088 137 V HN 0.621 nan 8.190 nan 0.000 0.451 138 E N 1.384 121.620 120.200 0.061 0.000 2.118 138 E HA -0.114 4.263 4.350 0.044 0.000 0.195 138 E C 1.878 178.516 176.600 0.064 0.000 0.992 138 E CA 2.432 58.868 56.400 0.060 0.000 0.804 138 E CB -0.612 29.114 29.700 0.044 0.000 0.741 138 E HN 1.011 nan 8.360 nan 0.000 0.458 139 A N 0.787 123.643 122.820 0.061 0.000 1.978 139 A HA -0.231 4.115 4.320 0.044 0.000 0.220 139 A C 1.857 179.492 177.584 0.085 0.000 1.170 139 A CA 1.930 54.003 52.037 0.061 0.000 0.636 139 A CB -0.600 18.431 19.000 0.052 0.000 0.810 139 A HN 0.329 nan 8.150 nan 0.000 0.448 140 D N -0.685 119.787 120.400 0.121 0.000 2.123 140 D HA -0.088 4.578 4.640 0.044 0.000 0.200 140 D C 2.194 178.600 176.300 0.177 0.000 0.976 140 D CA 1.043 55.164 54.000 0.202 0.000 0.831 140 D CB -0.256 40.719 40.800 0.292 0.000 0.974 140 D HN 0.466 nan 8.370 nan 0.000 0.469 141 R N 0.852 121.419 120.500 0.111 0.000 2.092 141 R HA 0.025 4.391 4.340 0.044 0.000 0.231 141 R C 2.326 178.628 176.300 0.004 0.000 1.119 141 R CA 0.968 57.061 56.100 -0.011 0.000 0.970 141 R CB -0.161 30.140 30.300 0.002 0.000 0.864 141 R HN 0.049 nan 8.270 nan 0.000 0.440 142 A N 1.253 124.095 122.820 0.037 0.000 1.972 142 A HA -0.093 4.253 4.320 0.044 0.000 0.219 142 A C 2.321 179.931 177.584 0.043 0.000 1.169 142 A CA 1.604 53.662 52.037 0.036 0.000 0.635 142 A CB -0.506 18.517 19.000 0.038 0.000 0.810 142 A HN 0.383 nan 8.150 nan 0.000 0.446 143 A N -0.434 122.422 122.820 0.059 0.000 1.969 143 A HA 0.047 4.394 4.320 0.044 0.000 0.218 143 A C 2.130 179.766 177.584 0.087 0.000 1.169 143 A CA 1.289 53.369 52.037 0.073 0.000 0.635 143 A CB -0.443 18.613 19.000 0.095 0.000 0.810 143 A HN 0.475 nan 8.150 nan 0.000 0.445 144 L N -1.025 120.241 121.223 0.071 0.000 2.023 144 L HA -0.155 4.211 4.340 0.044 0.000 0.205 144 L C 2.868 179.856 176.870 0.196 0.000 1.073 144 L CA 1.224 56.152 54.840 0.148 0.000 0.745 144 L CB -0.518 41.502 42.059 -0.066 0.000 0.900 144 L HN 0.357 nan 8.230 nan 0.000 0.435 145 R N 0.418 120.973 120.500 0.092 0.000 2.096 145 R HA -0.213 4.153 4.340 0.044 0.000 0.240 145 R C 2.226 178.539 176.300 0.022 0.000 1.139 145 R CA 1.452 57.586 56.100 0.056 0.000 0.952 145 R CB -0.439 29.880 30.300 0.032 0.000 0.854 145 R HN 0.361 nan 8.270 nan 0.000 0.436 146 K N 0.194 120.609 120.400 0.026 0.000 2.209 146 K HA -0.060 4.286 4.320 0.044 0.000 0.204 146 K C 1.839 178.430 176.600 -0.015 0.000 1.048 146 K CA 1.171 57.462 56.287 0.007 0.000 0.940 146 K CB 0.027 32.538 32.500 0.020 0.000 0.729 146 K HN 0.179 nan 8.250 nan 0.000 0.451 147 A N -0.043 122.771 122.820 -0.010 0.000 2.218 147 A HA 0.203 4.550 4.320 0.044 0.000 0.209 147 A C 1.307 178.731 177.584 -0.266 0.000 1.168 147 A CA 0.877 52.867 52.037 -0.080 0.000 0.804 147 A CB 0.094 19.101 19.000 0.013 0.000 0.834 147 A HN 0.388 nan 8.150 nan 0.000 0.482 148 G N -2.109 106.553 108.800 -0.230 0.000 2.175 148 G HA2 -0.155 3.831 3.960 0.044 0.000 0.182 148 G HA3 -0.155 3.831 3.960 0.044 0.000 0.182 148 G C -0.147 174.552 174.900 -0.334 0.000 1.003 148 G CA -0.279 44.649 45.100 -0.288 0.000 0.666 148 G HN 0.232 nan 8.290 nan 0.000 0.506 149 F N 3.017 122.943 119.950 -0.039 0.000 2.427 149 F HA 0.559 5.111 4.527 0.043 0.000 0.352 149 F C 1.439 177.214 175.800 -0.042 0.000 1.100 149 F CA -0.097 57.875 58.000 -0.046 0.000 1.191 149 F CB 1.240 40.197 39.000 -0.072 0.000 1.128 149 F HN 0.252 nan 8.300 nan 0.000 0.533 150 S N 1.077 116.872 115.700 0.158 0.000 2.600 150 S HA 0.071 4.568 4.470 0.044 0.000 0.265 150 S C 0.780 175.426 174.600 0.078 0.000 1.325 150 S CA -0.715 57.535 58.200 0.083 0.000 1.002 150 S CB 0.788 64.020 63.200 0.055 0.000 0.921 150 S HN 0.597 nan 8.310 nan 0.000 0.554 151 D N 0.656 121.082 120.400 0.043 0.000 2.149 151 D HA -0.102 4.565 4.640 0.044 0.000 0.198 151 D C 1.969 178.304 176.300 0.059 0.000 0.990 151 D CA 1.264 55.287 54.000 0.038 0.000 0.839 151 D CB -0.243 40.572 40.800 0.024 0.000 0.948 151 D HN 0.617 nan 8.370 nan 0.000 0.460 152 R N 0.909 121.433 120.500 0.041 0.000 2.115 152 R HA -0.064 4.302 4.340 0.044 0.000 0.226 152 R C 1.171 177.529 176.300 0.096 0.000 1.100 152 R CA 1.237 57.365 56.100 0.046 0.000 0.980 152 R CB -0.326 29.962 30.300 -0.021 0.000 0.875 152 R HN 0.055 nan 8.270 nan 0.000 0.445 153 D N 0.202 120.648 120.400 0.078 0.000 2.144 153 D HA -0.128 4.539 4.640 0.044 0.000 0.200 153 D C 1.924 178.181 176.300 -0.071 0.000 0.978 153 D CA 1.476 55.504 54.000 0.046 0.000 0.833 153 D CB -0.119 40.777 40.800 0.159 0.000 0.961 153 D HN 0.315 nan 8.370 nan 0.000 0.470 154 I N 0.638 121.166 120.570 -0.072 0.000 2.163 154 I HA -0.246 3.950 4.170 0.044 0.000 0.243 154 I C 2.589 178.654 176.117 -0.088 0.000 1.085 154 I CA 0.908 62.087 61.300 -0.201 0.000 1.347 154 I CB -0.273 37.619 38.000 -0.181 0.000 1.044 154 I HN 0.183 nan 8.210 nan 0.000 0.408 155 W N 2.676 123.903 121.300 -0.121 0.000 2.304 155 W HA -0.291 4.394 4.660 0.041 0.000 0.315 155 W C 1.966 178.442 176.519 -0.072 0.000 1.233 155 W CA 2.196 59.498 57.345 -0.072 0.000 1.261 155 W CB -0.448 28.981 29.460 -0.051 0.000 1.150 155 W HN 0.247 nan 8.180 nan 0.000 0.494 156 D N 0.256 120.755 120.400 0.165 0.000 2.144 156 D HA -0.144 4.522 4.640 0.044 0.000 0.200 156 D C 2.208 178.459 176.300 -0.083 0.000 0.978 156 D CA 1.728 55.761 54.000 0.056 0.000 0.833 156 D CB -0.686 40.158 40.800 0.072 0.000 0.961 156 D HN 0.248 nan 8.370 nan 0.000 0.470 157 I N 1.187 121.671 120.570 -0.144 0.000 2.179 157 I HA -0.271 3.926 4.170 0.044 0.000 0.242 157 I C 2.465 178.546 176.117 -0.060 0.000 1.088 157 I CA 1.154 62.354 61.300 -0.165 0.000 1.357 157 I CB -0.237 37.558 38.000 -0.342 0.000 1.051 157 I HN -0.071 nan 8.210 nan 0.000 0.409 158 A N -0.169 122.611 122.820 -0.067 0.000 1.908 158 A HA -0.213 4.133 4.320 0.044 0.000 0.218 158 A C 2.483 180.000 177.584 -0.112 0.000 1.181 158 A CA 2.317 54.367 52.037 0.021 0.000 0.627 158 A CB -0.735 18.236 19.000 -0.047 0.000 0.818 158 A HN 0.386 nan 8.150 nan 0.000 0.445 159 S N -0.744 114.802 115.700 -0.257 0.000 2.368 159 S HA -0.104 4.392 4.470 0.044 0.000 0.224 159 S C 2.106 176.658 174.600 -0.080 0.000 1.029 159 S CA 1.684 59.717 58.200 -0.277 0.000 0.988 159 S CB -0.475 62.484 63.200 -0.402 0.000 0.838 159 S HN 0.715 nan 8.310 nan 0.000 0.462 160 T N 2.556 117.087 114.554 -0.037 0.000 2.652 160 T HA -0.110 4.267 4.350 0.044 0.000 0.267 160 T C 2.138 176.972 174.700 0.223 0.000 1.039 160 T CA 1.407 63.561 62.100 0.091 0.000 1.153 160 T CB -0.642 68.248 68.868 0.038 0.000 0.863 160 T HN 0.452 nan 8.240 nan 0.000 0.428 161 A N 1.546 124.434 122.820 0.112 0.000 1.908 161 A HA 0.069 4.416 4.320 0.044 0.000 0.218 161 A C 2.671 180.316 177.584 0.102 0.000 1.181 161 A CA 2.077 54.177 52.037 0.106 0.000 0.627 161 A CB -1.233 17.786 19.000 0.032 0.000 0.818 161 A HN 0.530 nan 8.150 nan 0.000 0.445 162 A N -1.170 121.678 122.820 0.046 0.000 1.883 162 A HA -0.103 4.244 4.320 0.044 0.000 0.217 162 A C 2.069 179.671 177.584 0.030 0.000 1.186 162 A CA 1.739 53.782 52.037 0.010 0.000 0.624 162 A CB -0.783 18.191 19.000 -0.043 0.000 0.822 162 A HN 0.726 nan 8.150 nan 0.000 0.444 163 F N -0.467 119.424 119.950 -0.098 0.000 2.095 163 F HA -0.163 4.389 4.527 0.043 0.000 0.298 163 F C 1.799 177.426 175.800 -0.288 0.000 1.104 163 F CA 1.758 59.636 58.000 -0.203 0.000 1.232 163 F CB -0.375 38.455 39.000 -0.284 0.000 0.987 163 F HN 0.204 nan 8.300 nan 0.000 0.475 164 F N 0.348 120.304 119.950 0.011 0.000 2.502 164 F HA -0.074 4.474 4.527 0.036 0.000 0.298 164 F C 1.604 177.352 175.800 -0.087 0.000 1.111 164 F CA 0.432 58.388 58.000 -0.073 0.000 1.445 164 F CB -0.858 38.139 39.000 -0.006 0.000 1.081 164 F HN -0.112 nan 8.300 nan 0.000 0.558 168 N N 1.642 120.354 118.700 0.021 0.000 2.120 168 N HA -0.034 4.732 4.740 0.044 0.000 0.188 168 N C 1.790 177.323 175.510 0.039 0.000 1.024 168 N CA 1.133 54.232 53.050 0.082 0.000 0.852 168 N CB -0.057 38.488 38.487 0.097 0.000 1.003 168 N HN 0.302 nan 8.380 nan 0.000 0.424 169 R N 0.439 120.938 120.500 -0.002 0.000 2.075 169 R HA 0.016 4.382 4.340 0.044 0.000 0.226 169 R C 2.266 178.554 176.300 -0.020 0.000 1.114 169 R CA 0.603 56.699 56.100 -0.006 0.000 0.972 169 R CB -0.268 30.022 30.300 -0.017 0.000 0.869 169 R HN 0.039 nan 8.270 nan 0.000 0.437 170 V N 1.173 121.060 119.914 -0.045 0.000 2.287 170 V HA -0.274 3.872 4.120 0.044 0.000 0.248 170 V C 2.425 178.481 176.094 -0.063 0.000 1.053 170 V CA 2.081 64.344 62.300 -0.061 0.000 1.027 170 V CB -0.727 31.054 31.823 -0.071 0.000 0.646 170 V HN 0.421 nan 8.190 nan 0.000 0.447 171 A N -0.044 122.742 122.820 -0.056 0.000 1.883 171 A HA -0.152 4.194 4.320 0.044 0.000 0.217 171 A C 2.419 180.021 177.584 0.030 0.000 1.186 171 A CA 2.306 54.321 52.037 -0.037 0.000 0.624 171 A CB -0.865 18.140 19.000 0.009 0.000 0.822 171 A HN 0.586 nan 8.150 nan 0.000 0.444 172 A N -0.315 122.534 122.820 0.048 0.000 1.898 172 A HA 0.207 4.554 4.320 0.044 0.000 0.216 172 A C 2.501 180.104 177.584 0.032 0.000 1.181 172 A CA 1.971 54.046 52.037 0.062 0.000 0.620 172 A CB -1.007 18.033 19.000 0.067 0.000 0.819 172 A HN 1.086 nan 8.150 nan 0.000 0.442 173 A N 0.431 123.256 122.820 0.008 0.000 1.940 173 A HA -0.085 4.262 4.320 0.044 0.000 0.219 173 A C 2.016 179.593 177.584 -0.013 0.000 1.176 173 A CA 1.679 53.712 52.037 -0.006 0.000 0.631 173 A CB -0.649 18.339 19.000 -0.021 0.000 0.814 173 A HN 1.112 nan 8.150 nan 0.000 0.446 174 I N -5.143 115.415 120.570 -0.019 0.000 4.018 174 I HA 0.249 4.445 4.170 0.044 0.000 0.337 174 I C 0.178 176.295 176.117 0.000 0.000 1.327 174 I CA 0.162 61.445 61.300 -0.029 0.000 1.100 174 I CB 0.049 38.010 38.000 -0.065 0.000 1.025 174 I HN 0.209 nan 8.210 nan 0.000 0.396 178 P HA 0.154 nan 4.420 nan 0.000 0.274 178 P C -0.613 176.603 177.300 -0.139 0.000 1.237 178 P CA -0.537 62.296 63.100 -0.446 0.000 0.793 178 P CB 0.667 31.861 31.700 -0.843 0.000 0.977 179 N N 0.891 119.540 118.700 -0.086 0.000 2.458 179 N HA -0.035 4.732 4.740 0.044 0.000 0.258 179 N C 0.975 176.340 175.510 -0.242 0.000 1.219 179 N CA 0.216 53.157 53.050 -0.183 0.000 0.902 179 N CB -0.263 37.991 38.487 -0.388 0.000 1.076 179 N HN 0.448 nan 8.380 nan 0.000 0.455 180 D N 1.292 121.599 120.400 -0.156 0.000 2.149 180 D HA -0.173 4.494 4.640 0.044 0.000 0.198 180 D C 0.847 177.046 176.300 -0.168 0.000 0.990 180 D CA 1.344 55.287 54.000 -0.095 0.000 0.839 180 D CB 0.180 40.995 40.800 0.024 0.000 0.948 180 D HN 0.576 nan 8.370 nan 0.000 0.460 181 E N -1.113 118.948 120.200 -0.233 0.000 2.204 181 E HA -0.178 4.199 4.350 0.044 0.000 0.195 181 E C 1.692 178.174 176.600 -0.198 0.000 0.990 181 E CA 0.702 56.973 56.400 -0.215 0.000 0.821 181 E CB -0.283 29.254 29.700 -0.271 0.000 0.750 181 E HN 0.493 nan 8.360 nan 0.000 0.477 182 Y N 0.221 120.367 120.300 -0.258 0.000 2.256 182 Y HA -0.217 4.344 4.550 0.019 0.000 0.288 182 Y C 2.202 178.000 175.900 -0.171 0.000 1.155 182 Y CA 1.331 59.279 58.100 -0.254 0.000 1.203 182 Y CB -0.405 37.832 38.460 -0.371 0.000 0.980 182 Y HN 0.263 nan 8.280 nan 0.000 0.530 183 H N -0.800 118.334 119.070 0.108 0.000 2.387 183 H HA 0.064 4.650 4.556 0.050 0.000 0.299 183 H C 1.334 176.692 175.328 0.050 0.000 1.090 183 H CA 0.857 56.947 56.048 0.070 0.000 1.332 183 H CB -0.564 29.237 29.762 0.065 0.000 1.386 183 H HN 0.287 nan 8.280 nan 0.000 0.516 187 R N 0.000 120.520 120.500 0.034 0.000 2.786 187 R HA 0.000 4.367 4.340 0.044 0.000 0.208 187 R CA 0.000 56.120 56.100 0.033 0.000 0.921 187 R CB 0.000 30.322 30.300 0.036 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535