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 2xfz_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.037 52.037 0.001 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 R N 0.047 120.550 120.500 0.005 0.000 2.092 3 R HA -0.017 4.323 4.340 0.000 0.000 0.231 3 R C 1.909 178.212 176.300 0.005 0.000 1.119 3 R CA 1.674 57.778 56.100 0.007 0.000 0.970 3 R CB -0.436 29.868 30.300 0.007 0.000 0.864 3 R HN 0.673 nan 8.270 nan 0.000 0.440 4 R N 0.054 120.555 120.500 0.002 0.000 2.062 4 R HA 0.052 4.392 4.340 0.000 0.000 0.213 4 R C 0.933 177.233 176.300 0.000 0.000 1.214 4 R CA 0.728 56.829 56.100 0.001 0.000 0.951 4 R CB -0.064 30.236 30.300 0.000 0.000 0.804 4 R HN -0.056 nan 8.270 nan 0.000 0.473 5 R N -0.061 120.438 120.500 -0.002 0.000 2.893 5 R HA 0.275 4.615 4.340 0.000 0.000 0.223 5 R C 0.292 176.588 176.300 -0.006 0.000 1.433 5 R CA -0.485 55.613 56.100 -0.004 0.000 1.063 5 R CB 0.284 30.582 30.300 -0.004 0.000 1.758 5 R HN 0.021 nan 8.270 nan 0.000 0.524 6 R N 0.770 121.265 120.500 -0.009 0.000 4.031 6 R HA 0.268 4.608 4.340 0.000 0.000 0.269 6 R C -0.098 176.194 176.300 -0.013 0.000 1.668 6 R CA 0.691 56.783 56.100 -0.013 0.000 1.432 6 R CB -0.826 29.465 30.300 -0.015 0.000 1.374 6 R HN 0.684 nan 8.270 nan 0.000 0.681 7 A N 1.038 123.851 122.820 -0.011 0.000 5.391 7 A HA -0.329 3.991 4.320 0.000 0.000 0.315 7 A C -0.044 177.534 177.584 -0.011 0.000 1.874 7 A CA 1.468 53.499 52.037 -0.011 0.000 0.714 7 A CB -0.932 18.059 19.000 -0.014 0.000 1.335 7 A HN 0.614 nan 8.150 nan 0.000 0.382 8 E N -2.366 117.827 120.200 -0.012 0.000 2.539 8 E HA 0.490 4.840 4.350 0.000 0.000 0.332 8 E C -1.133 175.459 176.600 -0.013 0.000 0.910 8 E CA 0.198 56.592 56.400 -0.011 0.000 0.785 8 E CB 1.001 30.696 29.700 -0.009 0.000 1.406 8 E HN 1.246 nan 8.360 nan 0.000 0.391 9 V N 6.379 126.284 119.914 -0.014 0.000 2.324 9 V HA 0.109 4.229 4.120 0.000 0.000 0.244 9 V C 1.057 177.143 176.094 -0.013 0.000 1.144 9 V CA 0.268 62.558 62.300 -0.016 0.000 1.158 9 V CB -1.306 30.507 31.823 -0.017 0.000 1.254 9 V HN 0.590 nan 8.190 nan 0.000 0.492 10 R N 3.020 123.512 120.500 -0.013 0.000 2.697 10 R HA 0.141 4.481 4.340 0.000 0.000 0.265 10 R C -0.133 176.162 176.300 -0.009 0.000 1.009 10 R CA -0.283 55.810 56.100 -0.011 0.000 1.099 10 R CB 0.545 30.838 30.300 -0.012 0.000 0.965 10 R HN 0.518 nan 8.270 nan 0.000 0.428 11 Q N 2.192 121.989 119.800 -0.006 0.000 2.248 11 Q HA 0.458 4.798 4.340 0.000 0.000 0.263 11 Q C -1.156 174.843 176.000 -0.000 0.000 1.007 11 Q CA -0.739 55.063 55.803 -0.003 0.000 0.877 11 Q CB 1.660 30.398 28.738 0.000 0.000 1.315 11 Q HN 0.679 nan 8.270 nan 0.000 0.454 12 L N 1.975 123.200 121.223 0.003 0.000 2.334 12 L HA 0.457 4.797 4.340 0.000 0.000 0.275 12 L C -0.391 176.487 176.870 0.014 0.000 1.036 12 L CA -1.066 53.778 54.840 0.006 0.000 0.807 12 L CB 1.682 43.745 42.059 0.007 0.000 1.231 12 L HN 0.589 nan 8.230 nan 0.000 0.438 13 Q N 3.663 123.473 119.800 0.016 0.000 2.441 13 Q HA 0.288 4.628 4.340 0.000 0.000 0.234 13 Q C -2.325 173.695 176.000 0.035 0.000 1.078 13 Q CA -1.609 54.208 55.803 0.023 0.000 0.907 13 Q CB 0.665 29.416 28.738 0.021 0.000 1.269 13 Q HN 0.172 nan 8.270 nan 0.000 0.502 14 P HA -0.202 nan 4.420 nan 0.000 0.267 14 P C -0.591 176.755 177.300 0.077 0.000 1.158 14 P CA 0.315 63.449 63.100 0.057 0.000 0.756 14 P CB 0.480 32.212 31.700 0.053 0.000 0.766 15 D N 1.699 122.163 120.400 0.106 0.000 2.474 15 D HA -0.094 4.546 4.640 0.000 0.000 0.232 15 D C 0.406 176.798 176.300 0.153 0.000 1.177 15 D CA 0.666 54.764 54.000 0.162 0.000 0.876 15 D CB 0.376 41.318 40.800 0.237 0.000 1.208 15 D HN 0.248 nan 8.370 nan 0.000 0.464 16 L N 2.890 124.216 121.223 0.172 0.000 2.928 16 L HA 0.161 4.501 4.340 0.000 0.000 0.246 16 L C 0.638 177.554 176.870 0.078 0.000 1.239 16 L CA -0.291 54.611 54.840 0.103 0.000 1.035 16 L CB 0.360 42.464 42.059 0.075 0.000 1.360 16 L HN 0.272 nan 8.230 nan 0.000 0.529 17 V N -2.642 117.359 119.914 0.145 0.000 3.113 17 V HA 0.020 4.140 4.120 0.000 0.000 0.252 17 V C 0.592 176.692 176.094 0.011 0.000 1.681 17 V CA 0.132 62.460 62.300 0.047 0.000 1.042 17 V CB 0.551 32.374 31.823 0.000 0.000 0.922 17 V HN 0.242 nan 8.190 nan 0.000 0.407 18 Y N 0.746 121.131 120.300 0.141 0.000 2.425 18 Y HA 0.576 5.126 4.550 0.000 0.000 0.261 18 Y C 1.481 177.434 175.900 0.088 0.000 1.084 18 Y CA 0.170 58.339 58.100 0.114 0.000 1.248 18 Y CB 1.114 39.661 38.460 0.144 0.000 1.270 18 Y HN 0.259 nan 8.280 nan 0.000 0.524 19 G N 2.268 111.206 108.800 0.230 0.000 2.666 19 G HA2 -0.058 3.902 3.960 0.000 0.000 0.185 19 G HA3 -0.058 3.902 3.960 0.000 0.000 0.185 19 G C -0.902 174.081 174.900 0.138 0.000 0.483 19 G CA 0.776 45.964 45.100 0.146 0.000 0.902 19 G HN 0.368 nan 8.290 nan 0.000 0.380 20 D N -0.004 120.465 120.400 0.114 0.000 2.419 20 D HA 0.211 4.851 4.640 0.000 0.000 0.194 20 D C 0.827 177.170 176.300 0.071 0.000 1.096 20 D CA 0.315 54.371 54.000 0.094 0.000 0.821 20 D CB 0.451 41.321 40.800 0.117 0.000 3.027 20 D HN 1.091 nan 8.370 nan 0.000 0.479 21 V N 2.244 122.191 119.914 0.056 0.000 3.541 21 V HA 0.123 4.243 4.120 0.000 0.000 0.272 21 V C 1.416 177.536 176.094 0.043 0.000 1.215 21 V CA 0.860 63.184 62.300 0.040 0.000 1.176 21 V CB -0.698 31.142 31.823 0.028 0.000 0.854 21 V HN 0.601 nan 8.190 nan 0.000 0.496 22 L N -1.055 120.210 121.223 0.069 0.000 2.642 22 L HA 0.306 4.646 4.340 0.000 0.000 0.233 22 L C 1.945 178.917 176.870 0.171 0.000 1.077 22 L CA 0.414 55.315 54.840 0.102 0.000 0.879 22 L CB 0.786 42.908 42.059 0.104 0.000 1.151 22 L HN 0.147 nan 8.230 nan 0.000 0.495 23 V N -0.386 119.577 119.914 0.081 0.000 3.608 23 V HA -0.074 4.046 4.120 0.000 0.000 0.269 23 V C 2.409 178.375 176.094 -0.215 0.000 1.245 23 V CA 1.479 63.676 62.300 -0.170 0.000 1.138 23 V CB -0.275 31.433 31.823 -0.191 0.000 0.841 23 V HN 0.633 nan 8.190 nan 0.000 0.451 24 T N -1.420 113.099 114.554 -0.058 0.000 2.814 24 T HA 0.041 4.391 4.350 0.000 0.000 0.254 24 T C 2.088 176.753 174.700 -0.059 0.000 1.037 24 T CA 1.060 63.128 62.100 -0.052 0.000 1.143 24 T CB -0.359 68.509 68.868 -0.000 0.000 0.866 24 T HN 0.350 nan 8.240 nan 0.000 0.431 25 A N 1.483 124.296 122.820 -0.012 0.000 1.892 25 A HA -0.039 4.281 4.320 0.000 0.000 0.218 25 A C 2.069 179.642 177.584 -0.018 0.000 1.188 25 A CA 1.876 53.907 52.037 -0.010 0.000 0.631 25 A CB -1.424 17.584 19.000 0.014 0.000 0.822 25 A HN 0.515 nan 8.150 nan 0.000 0.447 26 F N 0.792 120.653 119.950 -0.149 0.000 2.192 26 F HA -0.186 4.341 4.527 0.000 0.000 0.301 26 F C 1.776 177.411 175.800 -0.276 0.000 1.079 26 F CA 1.730 59.615 58.000 -0.191 0.000 1.303 26 F CB -0.221 38.639 39.000 -0.233 0.000 1.024 26 F HN 0.224 nan 8.300 nan 0.000 0.494 27 I N -0.122 120.237 120.570 -0.351 0.000 2.928 27 I HA -0.213 3.957 4.170 0.000 0.000 0.266 27 I C 1.866 177.839 176.117 -0.240 0.000 1.234 27 I CA 0.419 61.504 61.300 -0.360 0.000 1.483 27 I CB -0.617 37.245 38.000 -0.230 0.000 1.097 27 I HN 0.165 nan 8.210 nan 0.000 0.455 28 N N 1.311 119.900 118.700 -0.186 0.000 2.135 28 N HA -0.099 4.641 4.740 0.000 0.000 0.186 28 N C 1.795 177.213 175.510 -0.154 0.000 1.027 28 N CA 1.025 53.998 53.050 -0.128 0.000 0.849 28 N CB -0.053 38.382 38.487 -0.087 0.000 1.002 28 N HN 0.241 nan 8.380 nan 0.000 0.425 29 K N 1.385 121.664 120.400 -0.202 0.000 2.057 29 K HA 0.029 4.349 4.320 0.000 0.000 0.206 29 K C 1.970 178.425 176.600 -0.241 0.000 1.050 29 K CA 0.493 56.661 56.287 -0.199 0.000 0.935 29 K CB -0.588 31.792 32.500 -0.200 0.000 0.715 29 K HN 0.197 nan 8.250 nan 0.000 0.439 30 I N 1.085 121.425 120.570 -0.383 0.000 2.454 30 I HA -0.108 4.062 4.170 0.000 0.000 0.254 30 I C 1.485 177.493 176.117 -0.181 0.000 1.156 30 I CA 0.410 61.511 61.300 -0.332 0.000 1.433 30 I CB -0.948 36.789 38.000 -0.438 0.000 1.082 30 I HN 0.230 nan 8.210 nan 0.000 0.432 31 M N 2.443 121.948 119.600 -0.158 0.000 2.219 31 M HA 0.138 4.618 4.480 0.000 0.000 0.353 31 M C -0.297 175.961 176.300 -0.070 0.000 1.304 31 M CA 0.518 55.762 55.300 -0.094 0.000 1.115 31 M CB 0.413 32.965 32.600 -0.080 0.000 1.664 31 M HN 0.042 nan 8.290 nan 0.000 0.459 32 R N 4.167 124.638 120.500 -0.048 0.000 2.513 32 R HA 0.274 4.614 4.340 0.000 0.000 0.301 32 R C -1.011 175.274 176.300 -0.024 0.000 0.968 32 R CA -0.706 55.373 56.100 -0.035 0.000 0.872 32 R CB 1.225 31.507 30.300 -0.031 0.000 1.177 32 R HN 0.855 nan 8.270 nan 0.000 0.444 33 D N 1.662 122.050 120.400 -0.021 0.000 2.775 33 D HA -0.146 4.494 4.640 0.000 0.000 0.235 33 D C 0.684 176.976 176.300 -0.014 0.000 1.120 33 D CA 1.530 55.522 54.000 -0.015 0.000 0.708 33 D CB -0.933 39.861 40.800 -0.011 0.000 1.084 33 D HN 1.124 nan 8.370 nan 0.000 0.434 34 G N 0.344 109.133 108.800 -0.018 0.000 2.225 34 G HA2 -0.387 3.573 3.960 0.000 0.000 0.267 34 G HA3 -0.387 3.573 3.960 0.000 0.000 0.267 34 G C 0.338 175.231 174.900 -0.012 0.000 1.024 34 G CA 0.779 45.870 45.100 -0.015 0.000 0.784 34 G HN 0.481 nan 8.290 nan 0.000 0.507 35 K N 0.206 120.597 120.400 -0.014 0.000 2.518 35 K HA 0.232 4.552 4.320 0.000 0.000 0.244 35 K C 1.550 178.146 176.600 -0.006 0.000 1.232 35 K CA -0.606 55.677 56.287 -0.007 0.000 1.189 35 K CB 0.436 32.932 32.500 -0.007 0.000 1.737 35 K HN -0.029 nan 8.250 nan 0.000 0.333 36 K N 1.241 121.640 120.400 -0.002 0.000 2.218 36 K HA -0.195 4.125 4.320 0.000 0.000 0.205 36 K C 1.460 178.076 176.600 0.026 0.000 1.046 36 K CA 1.002 57.292 56.287 0.004 0.000 0.933 36 K CB -0.014 32.492 32.500 0.010 0.000 0.728 36 K HN 0.460 nan 8.250 nan 0.000 0.454 37 N N 1.513 120.228 118.700 0.025 0.000 2.014 37 N HA -0.195 4.545 4.740 0.000 0.000 0.194 37 N C 1.769 177.308 175.510 0.048 0.000 1.083 37 N CA 1.354 54.426 53.050 0.037 0.000 0.870 37 N CB -0.559 37.943 38.487 0.024 0.000 1.061 37 N HN 0.062 nan 8.380 nan 0.000 0.427 38 L N 1.253 122.495 121.223 0.032 0.000 2.270 38 L HA -0.117 4.223 4.340 0.000 0.000 0.217 38 L C 2.118 179.009 176.870 0.035 0.000 1.107 38 L CA 1.876 56.735 54.840 0.033 0.000 0.772 38 L CB -1.156 40.912 42.059 0.015 0.000 0.902 38 L HN 0.358 nan 8.230 nan 0.000 0.439 39 A N -0.205 122.626 122.820 0.019 0.000 1.830 39 A HA -0.075 4.245 4.320 0.000 0.000 0.214 39 A C 2.484 180.094 177.584 0.042 0.000 1.218 39 A CA 2.245 54.277 52.037 -0.008 0.000 0.628 39 A CB -1.585 17.392 19.000 -0.038 0.000 0.860 39 A HN 0.564 nan 8.150 nan 0.000 0.454 40 A N -0.277 122.596 122.820 0.089 0.000 1.896 40 A HA -0.330 3.990 4.320 0.000 0.000 0.220 40 A C 2.256 180.043 177.584 0.338 0.000 1.206 40 A CA 2.935 55.104 52.037 0.220 0.000 0.647 40 A CB -0.911 18.298 19.000 0.348 0.000 0.828 40 A HN 0.689 nan 8.150 nan 0.000 0.455 41 R N -0.067 120.609 120.500 0.292 0.000 2.222 41 R HA -0.255 4.085 4.340 0.000 0.000 0.235 41 R C 2.021 178.467 176.300 0.244 0.000 1.112 41 R CA 2.730 58.991 56.100 0.268 0.000 0.897 41 R CB -0.851 29.529 30.300 0.133 0.000 0.882 41 R HN 0.547 nan 8.270 nan 0.000 0.429 42 I N 0.265 120.920 120.570 0.141 0.000 2.236 42 I HA -0.300 3.870 4.170 0.000 0.000 0.249 42 I C 2.505 178.693 176.117 0.118 0.000 1.102 42 I CA 1.529 62.890 61.300 0.102 0.000 1.365 42 I CB -0.552 37.484 38.000 0.059 0.000 1.051 42 I HN 0.294 nan 8.210 nan 0.000 0.420 43 F N 1.433 121.337 119.950 -0.078 0.000 2.161 43 F HA -0.266 4.261 4.527 0.000 0.000 0.300 43 F C 2.126 177.782 175.800 -0.240 0.000 1.089 43 F CA 1.513 59.403 58.000 -0.183 0.000 1.282 43 F CB -0.628 38.152 39.000 -0.368 0.000 1.010 43 F HN 0.045 nan 8.300 nan 0.000 0.485 44 Y N -0.020 120.162 120.300 -0.195 0.000 2.347 44 Y HA -0.045 4.505 4.550 0.000 0.000 0.294 44 Y C 2.241 178.053 175.900 -0.145 0.000 1.117 44 Y CA 0.778 58.709 58.100 -0.282 0.000 1.184 44 Y CB -0.805 37.592 38.460 -0.105 0.000 1.047 44 Y HN -0.048 nan 8.280 nan 0.000 0.546 45 D N 0.451 120.907 120.400 0.094 0.000 2.228 45 D HA -0.199 4.441 4.640 0.000 0.000 0.203 45 D C 2.104 178.413 176.300 0.015 0.000 0.988 45 D CA 1.384 55.416 54.000 0.055 0.000 0.864 45 D CB -0.352 40.481 40.800 0.056 0.000 0.928 45 D HN 0.397 nan 8.370 nan 0.000 0.469 46 A N 0.193 123.003 122.820 -0.018 0.000 1.874 46 A HA -0.120 4.200 4.320 0.000 0.000 0.214 46 A C 2.448 179.998 177.584 -0.057 0.000 1.189 46 A CA 1.006 53.032 52.037 -0.017 0.000 0.615 46 A CB -0.866 18.151 19.000 0.028 0.000 0.830 46 A HN 0.361 nan 8.150 nan 0.000 0.443 47 C N -0.052 119.140 119.300 -0.180 0.000 2.403 47 C HA -0.138 4.322 4.460 0.000 0.000 0.279 47 C C 2.666 177.634 174.990 -0.037 0.000 1.269 47 C CA 1.337 60.253 59.018 -0.170 0.000 1.774 47 C CB -1.204 26.369 27.740 -0.279 0.000 1.993 47 C HN 0.592 nan 8.230 nan 0.000 0.496 48 K N 0.760 121.156 120.400 -0.007 0.000 1.985 48 K HA -0.114 4.207 4.320 0.000 0.000 0.210 48 K C 1.843 178.458 176.600 0.025 0.000 1.047 48 K CA 1.262 57.561 56.287 0.020 0.000 0.932 48 K CB -0.282 32.233 32.500 0.026 0.000 0.716 48 K HN 0.371 nan 8.250 nan 0.000 0.439 49 I N 1.710 122.299 120.570 0.031 0.000 2.315 49 I HA -0.278 3.892 4.170 0.000 0.000 0.251 49 I C 2.302 178.455 176.117 0.060 0.000 1.125 49 I CA 1.209 62.543 61.300 0.055 0.000 1.392 49 I CB -1.094 36.952 38.000 0.078 0.000 1.065 49 I HN 0.169 nan 8.210 nan 0.000 0.424 50 I N 0.814 121.409 120.570 0.042 0.000 2.058 50 I HA -0.295 3.875 4.170 0.000 0.000 0.235 50 I C 2.713 178.850 176.117 0.033 0.000 1.053 50 I CA 1.558 62.881 61.300 0.038 0.000 1.313 50 I CB -1.291 36.717 38.000 0.014 0.000 1.039 50 I HN 0.324 nan 8.210 nan 0.000 0.396 51 Q N 0.710 120.527 119.800 0.029 0.000 2.047 51 Q HA -0.255 4.085 4.340 0.000 0.000 0.211 51 Q C 1.895 177.910 176.000 0.026 0.000 1.005 51 Q CA 1.552 57.372 55.803 0.028 0.000 0.866 51 Q CB -0.711 28.045 28.738 0.029 0.000 0.938 51 Q HN 0.498 nan 8.270 nan 0.000 0.414 52 E N 0.672 120.889 120.200 0.029 0.000 2.351 52 E HA -0.263 4.087 4.350 0.000 0.000 0.249 52 E C 1.848 178.461 176.600 0.022 0.000 1.062 52 E CA 2.087 58.503 56.400 0.028 0.000 1.066 52 E CB -0.396 29.327 29.700 0.038 0.000 0.955 52 E HN 0.467 nan 8.360 nan 0.000 0.504 53 K N -0.550 119.862 120.400 0.021 0.000 2.190 53 K HA 0.095 4.415 4.320 0.000 0.000 0.202 53 K C 0.808 177.414 176.600 0.011 0.000 1.045 53 K CA 0.377 56.671 56.287 0.012 0.000 0.976 53 K CB 0.179 32.681 32.500 0.003 0.000 0.849 53 K HN -0.035 nan 8.250 nan 0.000 0.468 54 T N 1.875 116.438 114.554 0.015 0.000 2.775 54 T HA 0.076 4.426 4.350 0.000 0.000 0.281 54 T C 0.780 175.491 174.700 0.019 0.000 0.908 54 T CA -0.154 61.956 62.100 0.016 0.000 1.123 54 T CB 0.811 69.691 68.868 0.020 0.000 0.879 54 T HN 0.330 nan 8.240 nan 0.000 0.547 55 G N 3.705 112.514 108.800 0.016 0.000 3.295 55 G HA2 0.071 4.031 3.960 0.000 0.000 0.231 55 G HA3 0.071 4.031 3.960 0.000 0.000 0.231 55 G C 0.427 175.339 174.900 0.021 0.000 1.277 55 G CA -0.299 44.812 45.100 0.018 0.000 1.013 55 G HN 0.484 nan 8.290 nan 0.000 0.509 56 Q N 0.074 119.888 119.800 0.024 0.000 2.297 56 Q HA 0.377 4.717 4.340 0.000 0.000 0.268 56 Q C -0.742 175.282 176.000 0.039 0.000 1.045 56 Q CA -0.973 54.847 55.803 0.028 0.000 0.861 56 Q CB 1.306 30.058 28.738 0.024 0.000 1.344 56 Q HN 0.099 nan 8.270 nan 0.000 0.452 57 E N 3.347 123.576 120.200 0.049 0.000 2.383 57 E HA 0.024 4.374 4.350 0.000 0.000 0.257 57 E C -1.711 174.929 176.600 0.066 0.000 1.079 57 E CA -1.053 55.391 56.400 0.073 0.000 0.934 57 E CB 0.259 30.011 29.700 0.086 0.000 0.978 57 E HN 0.216 nan 8.360 nan 0.000 0.462 58 P HA -0.086 nan 4.420 nan 0.000 0.285 58 P C -0.050 177.191 177.300 -0.097 0.000 1.521 58 P CA 0.359 63.453 63.100 -0.012 0.000 0.792 58 P CB 0.247 31.930 31.700 -0.027 0.000 1.613 59 L N -0.917 120.310 121.223 0.007 0.000 2.806 59 L HA 0.357 4.697 4.340 0.000 0.000 0.242 59 L C 1.922 178.858 176.870 0.110 0.000 1.068 59 L CA 1.320 56.160 54.840 0.000 0.000 0.923 59 L CB -0.062 42.083 42.059 0.143 0.000 1.364 59 L HN -0.291 nan 8.230 nan 0.000 0.511 60 K N -0.847 119.606 120.400 0.088 0.000 2.284 60 K HA 0.199 4.519 4.320 0.000 0.000 0.198 60 K C 1.545 178.172 176.600 0.045 0.000 1.048 60 K CA 1.084 57.410 56.287 0.066 0.000 0.987 60 K CB -0.021 32.509 32.500 0.050 0.000 0.800 60 K HN 0.113 nan 8.250 nan 0.000 0.486 61 V N 1.399 121.346 119.914 0.055 0.000 3.078 61 V HA -0.109 4.011 4.120 0.000 0.000 0.265 61 V C 1.614 177.740 176.094 0.053 0.000 1.122 61 V CA 1.368 63.692 62.300 0.039 0.000 1.141 61 V CB -0.616 31.231 31.823 0.040 0.000 0.735 61 V HN 0.310 nan 8.190 nan 0.000 0.498 62 F N 1.216 121.113 119.950 -0.088 0.000 2.343 62 F HA 0.133 4.660 4.527 0.000 0.000 0.286 62 F C 2.219 177.941 175.800 -0.131 0.000 1.057 62 F CA 1.452 59.369 58.000 -0.138 0.000 1.365 62 F CB -0.119 38.795 39.000 -0.145 0.000 1.114 62 F HN -0.030 nan 8.300 nan 0.000 0.545 63 K N 0.754 121.072 120.400 -0.137 0.000 2.057 63 K HA -0.229 4.091 4.320 0.000 0.000 0.207 63 K C 2.158 178.631 176.600 -0.212 0.000 1.049 63 K CA 1.931 58.094 56.287 -0.207 0.000 0.931 63 K CB -0.568 31.916 32.500 -0.027 0.000 0.714 63 K HN 0.314 nan 8.250 nan 0.000 0.440 64 Q N 0.193 119.915 119.800 -0.129 0.000 1.993 64 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 64 Q C 1.863 177.785 176.000 -0.131 0.000 0.984 64 Q CA 2.283 58.027 55.803 -0.099 0.000 0.837 64 Q CB -0.867 27.840 28.738 -0.051 0.000 0.902 64 Q HN 0.326 nan 8.270 nan 0.000 0.423 65 A N -0.125 122.604 122.820 -0.151 0.000 1.863 65 A HA -0.268 4.052 4.320 0.000 0.000 0.218 65 A C 2.292 179.764 177.584 -0.187 0.000 1.233 65 A CA 2.559 54.509 52.037 -0.146 0.000 0.655 65 A CB -1.462 17.445 19.000 -0.155 0.000 0.839 65 A HN 0.314 nan 8.150 nan 0.000 0.454 66 V N 0.058 119.765 119.914 -0.344 0.000 2.363 66 V HA -0.334 3.786 4.120 0.000 0.000 0.254 66 V C 2.587 178.564 176.094 -0.194 0.000 1.074 66 V CA 2.750 64.851 62.300 -0.333 0.000 1.069 66 V CB -0.947 30.551 31.823 -0.541 0.000 0.659 66 V HN 0.735 nan 8.190 nan 0.000 0.455 67 E N 0.635 120.734 120.200 -0.169 0.000 2.072 67 E HA -0.157 4.193 4.350 0.000 0.000 0.191 67 E C 1.995 178.560 176.600 -0.058 0.000 0.985 67 E CA 1.261 57.599 56.400 -0.102 0.000 0.801 67 E CB -0.308 29.340 29.700 -0.087 0.000 0.750 67 E HN 0.623 nan 8.360 nan 0.000 0.452 68 N N -0.449 118.220 118.700 -0.051 0.000 2.459 68 N HA -0.068 4.672 4.740 0.000 0.000 0.181 68 N C -0.083 175.436 175.510 0.016 0.000 1.046 68 N CA 0.630 53.671 53.050 -0.016 0.000 0.904 68 N CB 0.522 38.999 38.487 -0.015 0.000 0.964 68 N HN 0.028 nan 8.380 nan 0.000 0.444 69 V N 1.440 121.364 119.914 0.017 0.000 2.776 69 V HA 0.213 4.333 4.120 0.000 0.000 0.332 69 V C -0.026 176.122 176.094 0.092 0.000 1.201 69 V CA -0.206 62.153 62.300 0.098 0.000 1.401 69 V CB -0.193 31.706 31.823 0.126 0.000 1.552 69 V HN -0.027 nan 8.190 nan 0.000 0.605 70 K N 3.407 123.845 120.400 0.064 0.000 2.483 70 K HA 0.392 4.712 4.320 0.000 0.000 0.256 70 K C -2.751 173.897 176.600 0.080 0.000 0.961 70 K CA -1.859 54.445 56.287 0.028 0.000 0.873 70 K CB 2.575 35.060 32.500 -0.026 0.000 1.107 70 K HN 0.086 nan 8.250 nan 0.000 0.432 71 P HA 0.020 nan 4.420 nan 0.000 0.263 71 P C 0.120 177.464 177.300 0.074 0.000 1.247 71 P CA 0.014 63.208 63.100 0.158 0.000 0.876 71 P CB 1.005 32.865 31.700 0.267 0.000 0.928 72 R N 3.992 124.527 120.500 0.058 0.000 2.094 72 R HA 0.007 4.347 4.340 0.000 0.000 0.239 72 R C 1.009 177.329 176.300 0.035 0.000 1.137 72 R CA 1.741 57.862 56.100 0.034 0.000 0.943 72 R CB -0.129 30.189 30.300 0.029 0.000 0.850 72 R HN 0.465 nan 8.270 nan 0.000 0.433 73 M N 0.137 119.766 119.600 0.048 0.000 2.386 73 M HA 0.249 4.729 4.480 0.000 0.000 0.293 73 M C -1.138 175.201 176.300 0.066 0.000 1.120 73 M CA -0.725 54.604 55.300 0.048 0.000 0.909 73 M CB 2.800 35.426 32.600 0.043 0.000 1.661 73 M HN 0.131 nan 8.290 nan 0.000 0.452 74 E N 1.455 121.695 120.200 0.067 0.000 2.339 74 E HA 0.737 5.087 4.350 0.000 0.000 0.262 74 E C -1.094 175.552 176.600 0.078 0.000 0.934 74 E CA -1.085 55.364 56.400 0.083 0.000 0.802 74 E CB 2.148 31.909 29.700 0.101 0.000 1.275 74 E HN 0.467 nan 8.360 nan 0.000 0.427 75 V N -0.602 119.361 119.914 0.081 0.000 2.334 75 V HA 0.587 4.707 4.120 0.000 0.000 0.281 75 V C -0.550 175.602 176.094 0.097 0.000 1.016 75 V CA -0.860 61.492 62.300 0.087 0.000 0.832 75 V CB 0.439 32.304 31.823 0.070 0.000 0.999 75 V HN 0.591 nan 8.190 nan 0.000 0.439 76 R N 3.204 123.781 120.500 0.129 0.000 2.445 76 R HA 0.614 4.954 4.340 0.000 0.000 0.308 76 R C 0.449 176.873 176.300 0.208 0.000 0.961 76 R CA -0.432 55.765 56.100 0.161 0.000 0.862 76 R CB 2.018 32.416 30.300 0.162 0.000 1.144 76 R HN 0.842 nan 8.270 nan 0.000 0.447 77 S N 1.613 117.406 115.700 0.155 0.000 2.737 77 S HA 0.007 4.477 4.470 0.000 0.000 0.249 77 S C 0.161 174.820 174.600 0.097 0.000 1.415 77 S CA 0.301 58.562 58.200 0.101 0.000 0.967 77 S CB 0.204 63.440 63.200 0.059 0.000 0.937 77 S HN 0.565 nan 8.310 nan 0.000 0.574 78 R N 0.712 121.178 120.500 -0.056 0.000 3.283 78 R HA 0.101 4.441 4.340 0.000 0.000 0.306 78 R C -1.220 174.895 176.300 -0.307 0.000 0.914 78 R CA -0.019 55.921 56.100 -0.268 0.000 0.987 78 R CB 0.025 30.122 30.300 -0.339 0.000 1.407 78 R HN 0.633 nan 8.270 nan 0.000 0.382 79 R N 3.224 123.544 120.500 -0.300 0.000 2.484 79 R HA 0.345 4.685 4.340 0.000 0.000 0.293 79 R C -0.318 175.753 176.300 -0.381 0.000 1.023 79 R CA 0.081 56.003 56.100 -0.297 0.000 1.037 79 R CB 0.480 30.647 30.300 -0.222 0.000 0.951 79 R HN 0.373 nan 8.270 nan 0.000 0.418 80 V N 3.305 122.954 119.914 -0.440 0.000 3.420 80 V HA 0.305 4.425 4.120 0.000 0.000 0.295 80 V C 1.619 177.524 176.094 -0.315 0.000 1.201 80 V CA -0.164 61.863 62.300 -0.455 0.000 0.995 80 V CB 1.189 32.646 31.823 -0.610 0.000 1.244 80 V HN 0.974 nan 8.190 nan 0.000 0.466 81 G N -1.263 107.389 108.800 -0.248 0.000 2.740 81 G HA2 0.351 4.311 3.960 0.000 0.000 0.208 81 G HA3 0.351 4.311 3.960 0.000 0.000 0.208 81 G C 0.497 175.313 174.900 -0.139 0.000 1.148 81 G CA 1.062 46.068 45.100 -0.156 0.000 0.795 81 G HN 1.161 nan 8.290 nan 0.000 0.526 82 G N -0.975 107.707 108.800 -0.196 0.000 3.206 82 G HA2 0.562 4.522 3.960 0.000 0.000 0.146 82 G HA3 0.562 4.522 3.960 0.000 0.000 0.146 82 G C 0.111 174.886 174.900 -0.209 0.000 1.214 82 G CA 0.234 45.240 45.100 -0.156 0.000 1.297 82 G HN 0.650 nan 8.290 nan 0.000 0.659 83 A N -0.239 122.464 122.820 -0.194 0.000 2.455 83 A HA 0.490 4.810 4.320 0.000 0.000 0.244 83 A C 0.080 177.453 177.584 -0.351 0.000 1.099 83 A CA 0.373 52.303 52.037 -0.179 0.000 0.786 83 A CB -0.322 18.652 19.000 -0.043 0.000 1.051 83 A HN 0.528 nan 8.150 nan 0.000 0.508 84 N N -0.503 118.073 118.700 -0.208 0.000 2.479 84 N HA 0.506 5.246 4.740 0.000 0.000 0.285 84 N C -1.262 174.224 175.510 -0.039 0.000 1.075 84 N CA 0.233 53.157 53.050 -0.210 0.000 0.967 84 N CB 0.746 39.167 38.487 -0.110 0.000 1.137 84 N HN 0.585 nan 8.380 nan 0.000 0.472 85 Y N 0.136 120.338 120.300 -0.163 0.000 2.429 85 Y HA 0.270 4.820 4.550 0.000 0.000 0.342 85 Y C 0.012 175.784 175.900 -0.213 0.000 1.004 85 Y CA -1.240 56.695 58.100 -0.276 0.000 1.075 85 Y CB 1.707 39.973 38.460 -0.323 0.000 1.214 85 Y HN 0.346 nan 8.280 nan 0.000 0.455 86 Q N 1.914 121.671 119.800 -0.072 0.000 2.465 86 Q HA 0.430 4.770 4.340 0.000 0.000 0.237 86 Q C -1.131 174.876 176.000 0.012 0.000 1.051 86 Q CA -0.653 55.148 55.803 -0.003 0.000 0.874 86 Q CB 1.027 29.768 28.738 0.005 0.000 1.207 86 Q HN 0.370 nan 8.270 nan 0.000 0.508 87 V N 4.201 124.185 119.914 0.116 0.000 2.740 87 V HA 0.226 4.346 4.120 0.000 0.000 0.303 87 V C -1.768 174.432 176.094 0.176 0.000 1.054 87 V CA -1.283 61.132 62.300 0.193 0.000 1.106 87 V CB 0.511 32.521 31.823 0.312 0.000 0.957 87 V HN 0.740 nan 8.190 nan 0.000 0.486 88 P HA 0.505 nan 4.420 nan 0.000 0.297 88 P C -1.016 176.352 177.300 0.114 0.000 1.319 88 P CA -0.374 62.800 63.100 0.123 0.000 0.810 88 P CB 1.392 33.159 31.700 0.112 0.000 0.947 89 M N 1.183 120.834 119.600 0.084 0.000 2.667 89 M HA 0.368 4.848 4.480 0.000 0.000 0.286 89 M C 0.010 176.329 176.300 0.030 0.000 1.270 89 M CA -0.913 54.419 55.300 0.054 0.000 0.826 89 M CB 2.566 35.179 32.600 0.022 0.000 1.743 89 M HN 0.212 nan 8.290 nan 0.000 0.460 90 E N 0.937 121.145 120.200 0.013 0.000 2.354 90 E HA 0.352 4.702 4.350 0.000 0.000 0.269 90 E C -1.100 175.493 176.600 -0.011 0.000 1.036 90 E CA -0.557 55.846 56.400 0.005 0.000 0.876 90 E CB 1.126 30.826 29.700 0.001 0.000 1.009 90 E HN 0.239 nan 8.360 nan 0.000 0.416 91 V N 2.580 122.491 119.914 -0.005 0.000 2.498 91 V HA 0.049 4.169 4.120 0.000 0.000 0.279 91 V C 0.578 176.653 176.094 -0.033 0.000 1.048 91 V CA -0.489 61.800 62.300 -0.018 0.000 0.967 91 V CB 1.410 33.231 31.823 -0.003 0.000 0.988 91 V HN 0.699 nan 8.190 nan 0.000 0.473 92 S N 6.945 122.616 115.700 -0.048 0.000 2.558 92 S HA 0.069 4.539 4.470 0.000 0.000 0.287 92 S C -0.621 173.951 174.600 -0.048 0.000 1.321 92 S CA -0.518 57.652 58.200 -0.049 0.000 1.048 92 S CB 0.740 63.905 63.200 -0.058 0.000 0.844 92 S HN 0.738 nan 8.310 nan 0.000 0.512 93 P HA -0.157 nan 4.420 nan 0.000 0.215 93 P C 0.960 178.228 177.300 -0.054 0.000 1.157 93 P CA 1.425 64.499 63.100 -0.042 0.000 0.874 93 P CB 0.045 31.725 31.700 -0.034 0.000 0.790 94 R N -0.918 119.550 120.500 -0.053 0.000 2.307 94 R HA 0.071 4.411 4.340 0.000 0.000 0.199 94 R C 2.664 178.917 176.300 -0.077 0.000 1.000 94 R CA 0.234 56.298 56.100 -0.060 0.000 1.023 94 R CB -0.228 30.043 30.300 -0.048 0.000 0.908 94 R HN 0.117 nan 8.270 nan 0.000 0.473 95 R N 0.513 120.966 120.500 -0.079 0.000 2.100 95 R HA -0.045 4.295 4.340 0.000 0.000 0.220 95 R C 1.763 177.985 176.300 -0.131 0.000 1.091 95 R CA 0.980 57.023 56.100 -0.095 0.000 0.986 95 R CB 0.221 30.475 30.300 -0.077 0.000 0.888 95 R HN 0.218 nan 8.270 nan 0.000 0.444 96 Q N 0.049 119.783 119.800 -0.110 0.000 2.124 96 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 96 Q C 2.068 177.960 176.000 -0.180 0.000 0.977 96 Q CA 1.737 57.463 55.803 -0.129 0.000 0.850 96 Q CB -0.040 28.651 28.738 -0.078 0.000 0.901 96 Q HN 0.428 nan 8.270 nan 0.000 0.429 97 Q N 0.511 120.224 119.800 -0.145 0.000 1.965 97 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 97 Q C 2.246 178.135 176.000 -0.185 0.000 0.981 97 Q CA 2.010 57.725 55.803 -0.147 0.000 0.834 97 Q CB -0.053 28.625 28.738 -0.100 0.000 0.900 97 Q HN 0.423 nan 8.270 nan 0.000 0.426 98 S N 1.088 116.689 115.700 -0.165 0.000 2.390 98 S HA -0.271 4.199 4.470 0.000 0.000 0.234 98 S C 2.012 176.436 174.600 -0.292 0.000 1.063 98 S CA 1.887 59.981 58.200 -0.176 0.000 1.108 98 S CB -1.089 62.025 63.200 -0.143 0.000 0.975 98 S HN 0.434 nan 8.310 nan 0.000 0.442 99 L N 1.941 122.901 121.223 -0.438 0.000 1.976 99 L HA -0.070 4.270 4.340 0.000 0.000 0.209 99 L C 3.241 179.486 176.870 -1.041 0.000 1.071 99 L CA 1.214 55.525 54.840 -0.882 0.000 0.746 99 L CB -1.163 40.261 42.059 -1.058 0.000 0.890 99 L HN 0.472 nan 8.230 nan 0.000 0.432 100 A N 0.219 122.613 122.820 -0.711 0.000 1.954 100 A HA -0.261 4.059 4.320 0.000 0.000 0.222 100 A C 2.229 179.678 177.584 -0.226 0.000 1.199 100 A CA 2.111 53.918 52.037 -0.382 0.000 0.657 100 A CB -0.932 17.934 19.000 -0.224 0.000 0.823 100 A HN 0.394 nan 8.150 nan 0.000 0.463 101 L N -1.895 119.204 121.223 -0.207 0.000 1.993 101 L HA -0.128 4.212 4.340 0.000 0.000 0.206 101 L C 2.704 179.572 176.870 -0.003 0.000 1.074 101 L CA 1.598 56.424 54.840 -0.024 0.000 0.746 101 L CB -0.656 41.415 42.059 0.020 0.000 0.896 101 L HN 0.448 nan 8.230 nan 0.000 0.435 102 R N -0.163 120.258 120.500 -0.133 0.000 2.162 102 R HA -0.266 4.074 4.340 0.000 0.000 0.245 102 R C 2.275 178.625 176.300 0.084 0.000 1.129 102 R CA 2.675 58.728 56.100 -0.078 0.000 0.940 102 R CB -0.456 29.743 30.300 -0.169 0.000 0.875 102 R HN 0.355 nan 8.270 nan 0.000 0.437 103 W N 0.482 121.801 121.300 0.032 0.000 2.321 103 W HA -0.219 4.441 4.660 0.000 0.000 0.306 103 W C 2.145 178.694 176.519 0.051 0.000 1.217 103 W CA 0.349 57.712 57.345 0.030 0.000 1.257 103 W CB -1.146 28.326 29.460 0.019 0.000 1.145 103 W HN 0.230 nan 8.180 nan 0.000 0.509 104 L N -0.052 121.338 121.223 0.279 0.000 2.013 104 L HA -0.217 4.123 4.340 0.000 0.000 0.212 104 L C 2.293 179.303 176.870 0.233 0.000 1.073 104 L CA 1.679 56.664 54.840 0.242 0.000 0.753 104 L CB -1.685 40.526 42.059 0.252 0.000 0.890 104 L HN -0.116 nan 8.230 nan 0.000 0.432 105 V N -0.407 119.626 119.914 0.198 0.000 2.287 105 V HA -0.325 3.795 4.120 0.000 0.000 0.248 105 V C 2.567 178.711 176.094 0.084 0.000 1.053 105 V CA 1.690 64.046 62.300 0.092 0.000 1.027 105 V CB -0.649 31.160 31.823 -0.022 0.000 0.646 105 V HN 0.518 nan 8.190 nan 0.000 0.447 106 Q N 0.013 119.877 119.800 0.107 0.000 2.046 106 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 106 Q C 2.432 178.487 176.000 0.091 0.000 0.975 106 Q CA 1.643 57.503 55.803 0.094 0.000 0.836 106 Q CB -0.476 28.337 28.738 0.123 0.000 0.896 106 Q HN 0.648 nan 8.270 nan 0.000 0.428 107 A N 1.108 124.000 122.820 0.120 0.000 2.024 107 A HA -0.137 4.183 4.320 0.000 0.000 0.220 107 A C 2.209 179.848 177.584 0.091 0.000 1.164 107 A CA 1.562 53.657 52.037 0.097 0.000 0.643 107 A CB -0.602 18.468 19.000 0.116 0.000 0.806 107 A HN 0.403 nan 8.150 nan 0.000 0.451 108 A N 0.435 123.317 122.820 0.104 0.000 1.854 108 A HA -0.132 4.188 4.320 0.000 0.000 0.214 108 A C 1.869 179.489 177.584 0.060 0.000 1.192 108 A CA 1.365 53.460 52.037 0.095 0.000 0.611 108 A CB -0.537 18.534 19.000 0.118 0.000 0.832 108 A HN 0.560 nan 8.150 nan 0.000 0.442 109 N N 0.041 118.769 118.700 0.047 0.000 2.381 109 N HA -0.130 4.610 4.740 0.000 0.000 0.182 109 N C 1.530 177.058 175.510 0.029 0.000 1.025 109 N CA 1.004 54.071 53.050 0.029 0.000 0.888 109 N CB -0.259 38.240 38.487 0.020 0.000 0.965 109 N HN 0.644 nan 8.380 nan 0.000 0.438 110 Q N 0.278 120.101 119.800 0.037 0.000 2.472 110 Q HA 0.072 4.412 4.340 0.000 0.000 0.208 110 Q C 0.336 176.356 176.000 0.033 0.000 0.958 110 Q CA 0.343 56.165 55.803 0.032 0.000 0.932 110 Q CB 0.284 29.041 28.738 0.032 0.000 1.007 110 Q HN 0.272 nan 8.270 nan 0.000 0.508 111 R N 1.462 121.986 120.500 0.040 0.000 2.582 111 R HA 0.062 4.402 4.340 0.000 0.000 0.271 111 R C -1.670 174.652 176.300 0.035 0.000 1.078 111 R CA -1.309 54.818 56.100 0.046 0.000 1.127 111 R CB 0.257 30.595 30.300 0.064 0.000 1.038 111 R HN -0.029 nan 8.270 nan 0.000 0.500 112 P HA -0.016 nan 4.420 nan 0.000 0.253 112 P C -0.727 176.590 177.300 0.029 0.000 1.281 112 P CA 0.500 63.619 63.100 0.032 0.000 0.792 112 P CB 0.337 32.057 31.700 0.034 0.000 1.193 113 E N 0.613 120.827 120.200 0.024 0.000 2.376 113 E HA 0.152 4.502 4.350 0.000 0.000 0.254 113 E C 1.117 177.713 176.600 -0.008 0.000 1.213 113 E CA -0.214 56.187 56.400 0.001 0.000 0.945 113 E CB 0.992 30.659 29.700 -0.055 0.000 1.057 113 E HN 0.175 nan 8.360 nan 0.000 0.479 114 R N -0.207 120.283 120.500 -0.017 0.000 2.215 114 R HA 0.180 4.520 4.340 0.000 0.000 0.190 114 R C 0.489 176.778 176.300 -0.018 0.000 0.968 114 R CA -0.123 55.970 56.100 -0.011 0.000 1.122 114 R CB 0.316 30.614 30.300 -0.002 0.000 1.151 114 R HN 0.178 nan 8.270 nan 0.000 0.582 115 R N 1.671 122.154 120.500 -0.029 0.000 2.242 115 R HA 0.233 4.573 4.340 0.000 0.000 0.334 115 R C 0.768 177.047 176.300 -0.035 0.000 1.071 115 R CA 0.047 56.131 56.100 -0.026 0.000 0.922 115 R CB 1.187 31.473 30.300 -0.024 0.000 1.023 115 R HN 0.247 nan 8.270 nan 0.000 0.458 116 A N 3.578 126.387 122.820 -0.017 0.000 2.054 116 A HA -0.300 4.020 4.320 0.000 0.000 0.223 116 A C 2.085 179.667 177.584 -0.004 0.000 1.169 116 A CA 2.231 54.261 52.037 -0.011 0.000 0.655 116 A CB -0.312 18.685 19.000 -0.004 0.000 0.812 116 A HN 0.845 nan 8.150 nan 0.000 0.462 117 A N -0.679 122.138 122.820 -0.005 0.000 1.854 117 A HA 0.057 4.377 4.320 0.000 0.000 0.214 117 A C 2.185 179.749 177.584 -0.034 0.000 1.192 117 A CA 1.581 53.622 52.037 0.007 0.000 0.611 117 A CB -1.022 17.985 19.000 0.012 0.000 0.832 117 A HN 0.483 nan 8.150 nan 0.000 0.442 118 V N 0.651 120.506 119.914 -0.098 0.000 2.324 118 V HA -0.343 3.777 4.120 0.000 0.000 0.250 118 V C 2.667 178.516 176.094 -0.407 0.000 1.060 118 V CA 2.398 64.538 62.300 -0.266 0.000 1.042 118 V CB -1.002 30.647 31.823 -0.290 0.000 0.650 118 V HN 0.500 nan 8.190 nan 0.000 0.450 119 R N -0.109 120.265 120.500 -0.210 0.000 2.064 119 R HA -0.044 4.296 4.340 0.000 0.000 0.228 119 R C 2.281 178.591 176.300 0.018 0.000 1.144 119 R CA 1.826 57.863 56.100 -0.105 0.000 0.932 119 R CB -0.598 29.685 30.300 -0.029 0.000 0.833 119 R HN 0.402 nan 8.270 nan 0.000 0.429 120 I N 1.155 121.768 120.570 0.072 0.000 2.623 120 I HA -0.282 3.888 4.170 0.000 0.000 0.261 120 I C 2.417 178.656 176.117 0.205 0.000 1.204 120 I CA 0.959 62.376 61.300 0.196 0.000 1.444 120 I CB -0.414 37.732 38.000 0.243 0.000 1.094 120 I HN 0.266 nan 8.210 nan 0.000 0.451 121 A N 0.416 123.303 122.820 0.111 0.000 1.843 121 A HA -0.131 4.189 4.320 0.000 0.000 0.213 121 A C 2.101 179.809 177.584 0.207 0.000 1.239 121 A CA 1.039 53.153 52.037 0.128 0.000 0.606 121 A CB -1.003 18.047 19.000 0.083 0.000 0.903 121 A HN 0.366 nan 8.150 nan 0.000 0.455 122 H N -0.951 118.158 119.070 0.064 0.000 2.265 122 H HA -0.221 4.335 4.556 0.000 0.000 0.293 122 H C 2.256 177.619 175.328 0.057 0.000 1.089 122 H CA 1.534 57.613 56.048 0.052 0.000 1.244 122 H CB 0.020 29.809 29.762 0.045 0.000 1.355 122 H HN 0.569 nan 8.280 nan 0.000 0.485 123 E N 1.346 121.674 120.200 0.213 0.000 2.065 123 E HA -0.194 4.156 4.350 0.000 0.000 0.201 123 E C 2.274 178.945 176.600 0.119 0.000 1.016 123 E CA 1.207 57.697 56.400 0.149 0.000 0.818 123 E CB -0.490 29.301 29.700 0.152 0.000 0.749 123 E HN 0.400 nan 8.360 nan 0.000 0.453 124 L N -0.443 120.858 121.223 0.130 0.000 2.127 124 L HA -0.239 4.101 4.340 0.000 0.000 0.211 124 L C 2.616 179.521 176.870 0.058 0.000 1.089 124 L CA 1.372 56.263 54.840 0.085 0.000 0.757 124 L CB -0.377 41.751 42.059 0.115 0.000 0.899 124 L HN 0.325 nan 8.230 nan 0.000 0.434 125 M N -0.497 119.147 119.600 0.074 0.000 2.066 125 M HA -0.229 4.251 4.480 0.000 0.000 0.259 125 M C 1.848 178.164 176.300 0.028 0.000 1.074 125 M CA 2.040 57.367 55.300 0.044 0.000 1.114 125 M CB -0.658 31.966 32.600 0.039 0.000 1.306 125 M HN 0.148 nan 8.290 nan 0.000 0.411 126 D N 0.950 121.372 120.400 0.035 0.000 2.106 126 D HA -0.174 4.466 4.640 0.000 0.000 0.191 126 D C 1.934 178.247 176.300 0.022 0.000 0.997 126 D CA 1.912 55.927 54.000 0.025 0.000 0.834 126 D CB -0.368 40.454 40.800 0.036 0.000 0.956 126 D HN 0.403 nan 8.370 nan 0.000 0.448 127 A N 0.532 123.370 122.820 0.030 0.000 1.986 127 A HA -0.099 4.221 4.320 0.000 0.000 0.220 127 A C 2.228 179.807 177.584 -0.007 0.000 1.171 127 A CA 2.223 54.271 52.037 0.018 0.000 0.640 127 A CB -0.809 18.203 19.000 0.020 0.000 0.811 127 A HN 0.273 nan 8.150 nan 0.000 0.451 128 A N -0.318 122.496 122.820 -0.011 0.000 1.930 128 A HA -0.054 4.266 4.320 0.000 0.000 0.215 128 A C 1.798 179.375 177.584 -0.012 0.000 1.176 128 A CA 1.229 53.252 52.037 -0.022 0.000 0.632 128 A CB -0.400 18.589 19.000 -0.017 0.000 0.819 128 A HN 0.610 nan 8.150 nan 0.000 0.445 129 E N -1.110 119.088 120.200 -0.003 0.000 2.409 129 E HA 0.111 4.461 4.350 0.000 0.000 0.198 129 E C 1.118 177.716 176.600 -0.002 0.000 1.024 129 E CA 0.364 56.763 56.400 -0.003 0.000 0.861 129 E CB -0.223 29.476 29.700 -0.001 0.000 0.788 129 E HN 0.773 nan 8.360 nan 0.000 0.521 130 G N 2.087 110.886 108.800 -0.001 0.000 2.132 130 G HA2 -0.296 3.664 3.960 0.000 0.000 0.228 130 G HA3 -0.296 3.664 3.960 0.000 0.000 0.228 130 G C -0.004 174.899 174.900 0.004 0.000 1.000 130 G CA 0.421 45.521 45.100 0.001 0.000 0.693 130 G HN 0.325 nan 8.290 nan 0.000 0.515 131 K N -1.175 119.229 120.400 0.007 0.000 2.834 131 K HA 0.614 4.934 4.320 0.000 0.000 0.259 131 K C 0.299 176.906 176.600 0.013 0.000 1.158 131 K CA -0.426 55.865 56.287 0.007 0.000 1.068 131 K CB 1.103 33.605 32.500 0.002 0.000 1.324 131 K HN 0.812 nan 8.250 nan 0.000 0.552 132 G N 0.341 109.153 108.800 0.019 0.000 3.247 132 G HA2 0.546 4.506 3.960 0.000 0.000 0.199 132 G HA3 0.546 4.506 3.960 0.000 0.000 0.199 132 G C 0.254 175.169 174.900 0.025 0.000 1.172 132 G CA -0.154 44.963 45.100 0.029 0.000 0.844 132 G HN 0.325 nan 8.290 nan 0.000 0.619 133 G N -0.398 108.425 108.800 0.038 0.000 2.486 133 G HA2 0.325 4.285 3.960 0.000 0.000 0.210 133 G HA3 0.325 4.285 3.960 0.000 0.000 0.210 133 G C 1.755 176.664 174.900 0.015 0.000 1.168 133 G CA 1.653 46.767 45.100 0.024 0.000 0.820 133 G HN 1.017 nan 8.290 nan 0.000 0.544 134 A N 0.302 123.160 122.820 0.064 0.000 2.119 134 A HA 0.293 4.613 4.320 0.000 0.000 0.217 134 A C 2.413 180.047 177.584 0.085 0.000 1.153 134 A CA 1.232 53.334 52.037 0.108 0.000 0.692 134 A CB -0.221 18.921 19.000 0.237 0.000 0.799 134 A HN 0.212 nan 8.150 nan 0.000 0.458 135 V N 0.581 120.528 119.914 0.055 0.000 2.323 135 V HA -0.209 3.911 4.120 0.000 0.000 0.244 135 V C 2.406 178.494 176.094 -0.010 0.000 1.041 135 V CA 1.909 64.233 62.300 0.040 0.000 1.025 135 V CB -0.593 31.247 31.823 0.028 0.000 0.656 135 V HN 0.409 nan 8.190 nan 0.000 0.451 136 K N 0.325 120.705 120.400 -0.033 0.000 2.074 136 K HA -0.207 4.113 4.320 0.000 0.000 0.209 136 K C 2.101 178.627 176.600 -0.124 0.000 1.048 136 K CA 1.238 57.488 56.287 -0.062 0.000 0.926 136 K CB -0.588 31.878 32.500 -0.057 0.000 0.713 136 K HN 0.254 nan 8.250 nan 0.000 0.444 137 K N 1.607 121.888 120.400 -0.199 0.000 2.044 137 K HA -0.158 4.162 4.320 0.000 0.000 0.210 137 K C 2.034 178.368 176.600 -0.443 0.000 1.049 137 K CA 1.287 57.319 56.287 -0.425 0.000 0.927 137 K CB -0.116 31.961 32.500 -0.705 0.000 0.713 137 K HN 0.051 nan 8.250 nan 0.000 0.443 138 K N 1.419 121.681 120.400 -0.230 0.000 2.025 138 K HA -0.131 4.189 4.320 0.000 0.000 0.207 138 K C 1.771 178.358 176.600 -0.022 0.000 1.049 138 K CA 1.418 57.692 56.287 -0.022 0.000 0.933 138 K CB -0.016 32.596 32.500 0.186 0.000 0.714 138 K HN 0.236 nan 8.250 nan 0.000 0.438 139 E N 0.520 120.702 120.200 -0.030 0.000 2.118 139 E HA -0.213 4.137 4.350 0.000 0.000 0.195 139 E C 1.731 178.308 176.600 -0.039 0.000 0.992 139 E CA 1.603 57.990 56.400 -0.021 0.000 0.804 139 E CB -0.104 29.583 29.700 -0.022 0.000 0.741 139 E HN 0.396 nan 8.360 nan 0.000 0.458 140 D N 0.174 120.526 120.400 -0.079 0.000 2.091 140 D HA -0.106 4.534 4.640 0.000 0.000 0.199 140 D C 1.905 178.156 176.300 -0.082 0.000 0.980 140 D CA 0.728 54.675 54.000 -0.087 0.000 0.831 140 D CB 0.150 40.875 40.800 -0.124 0.000 0.987 140 D HN -0.075 nan 8.370 nan 0.000 0.460 141 V N 0.818 120.657 119.914 -0.125 0.000 2.688 141 V HA -0.179 3.941 4.120 0.000 0.000 0.256 141 V C 2.017 178.112 176.094 0.001 0.000 1.084 141 V CA 1.643 63.899 62.300 -0.073 0.000 1.103 141 V CB -0.543 31.230 31.823 -0.084 0.000 0.688 141 V HN 0.285 nan 8.190 nan 0.000 0.480 142 E N -0.338 119.865 120.200 0.004 0.000 2.170 142 E HA -0.070 4.280 4.350 0.000 0.000 0.191 142 E C 2.445 179.055 176.600 0.015 0.000 0.981 142 E CA 0.299 56.714 56.400 0.025 0.000 0.830 142 E CB -0.091 29.626 29.700 0.028 0.000 0.775 142 E HN 0.540 nan 8.360 nan 0.000 0.470 143 R N 0.382 120.882 120.500 -0.000 0.000 2.091 143 R HA -0.119 4.221 4.340 0.000 0.000 0.238 143 R C 2.338 178.644 176.300 0.010 0.000 1.136 143 R CA 1.170 57.270 56.100 0.000 0.000 0.959 143 R CB -0.175 30.118 30.300 -0.012 0.000 0.856 143 R HN 0.175 nan 8.270 nan 0.000 0.437 144 M N 0.767 120.372 119.600 0.009 0.000 2.073 144 M HA -0.102 4.378 4.480 0.000 0.000 0.258 144 M C 1.403 177.728 176.300 0.042 0.000 1.070 144 M CA 1.206 56.520 55.300 0.022 0.000 1.103 144 M CB -1.149 31.463 32.600 0.020 0.000 1.321 144 M HN 0.068 nan 8.290 nan 0.000 0.405 145 A N 0.281 123.128 122.820 0.045 0.000 2.429 145 A HA 0.211 4.531 4.320 0.000 0.000 0.242 145 A C 1.104 178.715 177.584 0.046 0.000 1.088 145 A CA 0.238 52.308 52.037 0.056 0.000 0.784 145 A CB 0.287 19.319 19.000 0.054 0.000 1.038 145 A HN 0.613 nan 8.150 nan 0.000 0.501 146 E N -1.643 118.586 120.200 0.049 0.000 4.625 146 E HA -0.376 3.974 4.350 0.000 0.000 0.165 146 E C 1.609 178.227 176.600 0.030 0.000 1.173 146 E CA 2.484 58.903 56.400 0.032 0.000 2.452 146 E CB -2.295 27.417 29.700 0.021 0.000 1.745 146 E HN 1.339 nan 8.360 nan 0.000 0.486 147 A N 1.088 123.930 122.820 0.036 0.000 1.948 147 A HA -0.154 4.166 4.320 0.000 0.000 0.220 147 A C 1.560 179.183 177.584 0.066 0.000 1.177 147 A CA 2.028 54.087 52.037 0.037 0.000 0.636 147 A CB -0.636 18.386 19.000 0.037 0.000 0.815 147 A HN 0.468 nan 8.150 nan 0.000 0.449 148 N N -1.552 117.215 118.700 0.111 0.000 2.321 148 N HA 0.146 4.886 4.740 0.000 0.000 0.242 148 N C 1.189 176.810 175.510 0.185 0.000 1.141 148 N CA -0.204 52.990 53.050 0.240 0.000 0.864 148 N CB 0.267 38.915 38.487 0.268 0.000 1.100 148 N HN 0.439 nan 8.380 nan 0.000 0.510 149 R N 1.353 121.892 120.500 0.066 0.000 2.127 149 R HA -0.109 4.231 4.340 0.000 0.000 0.238 149 R C 2.088 178.380 176.300 -0.013 0.000 1.134 149 R CA 1.327 57.448 56.100 0.034 0.000 0.975 149 R CB -0.030 30.275 30.300 0.008 0.000 0.865 149 R HN 0.231 nan 8.270 nan 0.000 0.447 150 A N 0.272 123.016 122.820 -0.127 0.000 1.908 150 A HA -0.186 4.134 4.320 0.000 0.000 0.218 150 A C 1.148 178.609 177.584 -0.205 0.000 1.181 150 A CA 1.183 53.068 52.037 -0.253 0.000 0.627 150 A CB -0.722 17.990 19.000 -0.479 0.000 0.818 150 A HN 0.508 nan 8.150 nan 0.000 0.445 151 Y N 0.203 120.447 120.300 -0.094 0.000 2.550 151 Y HA 0.310 4.860 4.550 0.000 0.000 0.351 151 Y C 2.026 177.815 175.900 -0.185 0.000 1.160 151 Y CA -0.103 57.828 58.100 -0.282 0.000 1.337 151 Y CB -0.912 37.434 38.460 -0.190 0.000 1.196 151 Y HN 0.341 nan 8.280 nan 0.000 0.498 152 A N 0.311 123.182 122.820 0.084 0.000 1.929 152 A HA -0.187 4.133 4.320 0.000 0.000 0.216 152 A C 1.858 179.518 177.584 0.126 0.000 1.176 152 A CA 1.266 53.371 52.037 0.113 0.000 0.628 152 A CB -0.799 18.259 19.000 0.096 0.000 0.816 152 A HN 0.698 nan 8.150 nan 0.000 0.444 153 H N -2.141 116.908 119.070 -0.034 0.000 2.571 153 H HA -0.017 4.539 4.556 0.000 0.000 0.283 153 H C -0.361 175.144 175.328 0.294 0.000 1.075 153 H CA 0.352 56.428 56.048 0.046 0.000 1.191 153 H CB -1.127 28.616 29.762 -0.033 0.000 1.309 153 H HN 0.713 nan 8.280 nan 0.000 0.628 154 Y N 0.796 121.050 120.300 -0.078 0.000 2.617 154 Y HA 0.327 4.877 4.550 0.000 0.000 0.328 154 Y C 0.281 176.269 175.900 0.147 0.000 0.946 154 Y CA -0.839 57.239 58.100 -0.035 0.000 1.241 154 Y CB 0.636 39.044 38.460 -0.086 0.000 1.226 154 Y HN -0.003 nan 8.280 nan 0.000 0.582 155 R N 2.554 123.247 120.500 0.322 0.000 2.202 155 R HA 0.147 4.487 4.340 0.000 0.000 0.334 155 R C -0.791 175.724 176.300 0.359 0.000 1.036 155 R CA -0.298 55.992 56.100 0.316 0.000 0.878 155 R CB 0.794 31.209 30.300 0.190 0.000 1.067 155 R HN 0.374 nan 8.270 nan 0.000 0.457 156 W N 0.000 121.327 121.300 0.046 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.360 57.345 0.024 0.000 1.226 156 W CB 0.000 29.463 29.460 0.004 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535