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 1oqd_1_I DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 T N -1.047 113.510 114.554 0.004 0.000 2.887 2 T HA 0.722 5.072 4.350 0.000 0.000 0.292 2 T C -1.087 173.621 174.700 0.013 0.000 1.087 2 T CA -0.605 61.501 62.100 0.010 0.000 1.009 2 T CB 2.496 71.375 68.868 0.019 0.000 1.203 2 T HN 0.229 nan 8.240 nan 0.000 0.518 3 Q N 1.377 121.192 119.800 0.024 0.000 2.400 3 Q HA 0.375 4.715 4.340 0.000 0.000 0.255 3 Q C -1.128 174.916 176.000 0.074 0.000 1.008 3 Q CA -0.894 54.929 55.803 0.034 0.000 0.841 3 Q CB 1.002 29.760 28.738 0.033 0.000 1.220 3 Q HN 0.556 nan 8.270 nan 0.000 0.474 4 D N 2.017 122.461 120.400 0.074 0.000 2.399 4 D HA 0.235 4.875 4.640 0.000 0.000 0.241 4 D C -0.248 176.142 176.300 0.151 0.000 1.133 4 D CA 0.080 54.146 54.000 0.111 0.000 0.890 4 D CB 0.673 41.537 40.800 0.106 0.000 1.201 4 D HN 0.613 nan 8.370 nan 0.000 0.432 5 C N 0.500 119.890 119.300 0.150 0.000 3.284 5 C HA 0.777 5.237 4.460 0.000 0.000 0.338 5 C C -1.115 173.810 174.990 -0.108 0.000 1.237 5 C CA -1.182 57.904 59.018 0.114 0.000 1.276 5 C CB 0.095 27.989 27.740 0.258 0.000 1.601 5 C HN 0.663 nan 8.230 nan 0.000 0.494 6 L N 1.455 122.500 121.223 -0.296 0.000 2.470 6 L HA 0.672 5.012 4.340 0.000 0.000 0.268 6 L C -0.887 175.599 176.870 -0.639 0.000 0.964 6 L CA -0.010 54.506 54.840 -0.539 0.000 0.839 6 L CB 1.819 43.670 42.059 -0.346 0.000 1.276 6 L HN 0.990 nan 8.230 nan 0.000 0.403 7 Q N 3.475 122.766 119.800 -0.849 0.000 2.337 7 Q HA 0.585 4.925 4.340 0.000 0.000 0.266 7 Q C -1.792 174.001 176.000 -0.346 0.000 1.023 7 Q CA -0.801 54.696 55.803 -0.511 0.000 0.829 7 Q CB 2.095 30.658 28.738 -0.292 0.000 1.306 7 Q HN 0.557 nan 8.270 nan 0.000 0.449 8 L N 3.674 124.709 121.223 -0.314 0.000 2.334 8 L HA 0.608 4.948 4.340 0.000 0.000 0.273 8 L C -0.635 176.253 176.870 0.029 0.000 1.013 8 L CA -0.500 54.215 54.840 -0.208 0.000 0.816 8 L CB 1.838 43.580 42.059 -0.529 0.000 1.278 8 L HN 0.697 nan 8.230 nan 0.000 0.431 9 I N 0.952 121.693 120.570 0.285 0.000 2.730 9 I HA 0.572 4.742 4.170 0.000 0.000 0.298 9 I C -0.097 176.370 176.117 0.583 0.000 1.089 9 I CA -0.950 60.611 61.300 0.434 0.000 1.041 9 I CB 2.157 40.319 38.000 0.270 0.000 1.235 9 I HN 0.722 nan 8.210 nan 0.000 0.423 10 A N 3.377 126.503 122.820 0.511 0.000 2.531 10 A HA 0.073 4.393 4.320 0.000 0.000 0.236 10 A C -0.388 177.268 177.584 0.120 0.000 1.062 10 A CA 0.235 52.389 52.037 0.194 0.000 0.760 10 A CB -0.027 18.998 19.000 0.041 0.000 0.995 10 A HN 0.659 nan 8.150 nan 0.000 0.501 11 D N 1.612 122.032 120.400 0.033 0.000 2.467 11 D HA 0.280 4.920 4.640 0.000 0.000 0.220 11 D C 1.261 177.556 176.300 -0.007 0.000 1.103 11 D CA 0.334 54.354 54.000 0.034 0.000 0.886 11 D CB 0.453 41.276 40.800 0.037 0.000 1.025 11 D HN 0.404 nan 8.370 nan 0.000 0.514 12 S N 2.450 118.154 115.700 0.007 0.000 2.537 12 S HA -0.125 4.345 4.470 0.000 0.000 0.240 12 S C 1.056 175.652 174.600 -0.007 0.000 0.981 12 S CA 0.561 58.757 58.200 -0.006 0.000 0.948 12 S CB -0.157 63.047 63.200 0.007 0.000 0.759 12 S HN 0.587 nan 8.310 nan 0.000 0.531 13 E N 1.446 121.646 120.200 -0.000 0.000 2.463 13 E HA 0.090 4.440 4.350 0.000 0.000 0.193 13 E C 0.308 176.904 176.600 -0.007 0.000 1.041 13 E CA 0.337 56.737 56.400 0.000 0.000 0.879 13 E CB 0.526 30.231 29.700 0.009 0.000 0.997 13 E HN 0.756 nan 8.360 nan 0.000 0.478 14 T N -1.536 113.007 114.554 -0.018 0.000 2.903 14 T HA 0.468 4.818 4.350 0.000 0.000 0.299 14 T C -2.948 171.730 174.700 -0.037 0.000 1.093 14 T CA -2.407 59.679 62.100 -0.023 0.000 1.002 14 T CB 2.148 71.003 68.868 -0.022 0.000 1.127 14 T HN -0.310 nan 8.240 nan 0.000 0.488 15 P HA 0.227 nan 4.420 nan 0.000 0.269 15 P C 0.183 177.454 177.300 -0.048 0.000 1.215 15 P CA -0.233 62.846 63.100 -0.035 0.000 0.780 15 P CB 0.192 31.878 31.700 -0.022 0.000 0.898 16 T N 0.010 114.532 114.554 -0.054 0.000 2.916 16 T HA 0.285 4.635 4.350 0.000 0.000 0.303 16 T C 0.469 175.160 174.700 -0.016 0.000 1.025 16 T CA -0.516 61.546 62.100 -0.064 0.000 1.142 16 T CB -0.191 68.635 68.868 -0.069 0.000 0.947 16 T HN 0.149 nan 8.240 nan 0.000 0.544 17 I N 2.505 123.082 120.570 0.012 0.000 2.471 17 I HA 0.158 4.328 4.170 0.000 0.000 0.286 17 I C 0.570 176.776 176.117 0.147 0.000 1.079 17 I CA -0.315 61.021 61.300 0.060 0.000 1.398 17 I CB 0.881 38.907 38.000 0.043 0.000 1.403 17 I HN 0.603 nan 8.210 nan 0.000 0.530 18 Q N 6.607 126.470 119.800 0.106 0.000 2.256 18 Q HA 0.581 4.921 4.340 0.000 0.000 0.257 18 Q C -0.922 175.166 176.000 0.148 0.000 0.936 18 Q CA -0.451 55.431 55.803 0.132 0.000 0.903 18 Q CB 1.666 30.445 28.738 0.069 0.000 1.263 18 Q HN 0.486 nan 8.270 nan 0.000 0.440 19 K N 0.761 121.297 120.400 0.227 0.000 2.600 19 K HA 0.431 4.751 4.320 0.000 0.000 0.262 19 K C -0.352 176.406 176.600 0.262 0.000 0.935 19 K CA 0.170 56.571 56.287 0.189 0.000 0.866 19 K CB 0.848 33.409 32.500 0.101 0.000 1.354 19 K HN 0.650 nan 8.250 nan 0.000 0.419 20 G N 2.920 111.821 108.800 0.169 0.000 2.379 20 G HA2 -0.354 3.606 3.960 0.000 0.000 0.297 20 G HA3 -0.354 3.606 3.960 0.000 0.000 0.297 20 G C 0.267 175.345 174.900 0.297 0.000 1.004 20 G CA 1.731 46.944 45.100 0.189 0.000 0.921 20 G HN 2.110 nan 8.290 nan 0.000 0.511 21 S N -4.054 111.768 115.700 0.203 0.000 3.561 21 S HA -0.277 4.193 4.470 0.000 0.000 0.318 21 S C 0.207 174.846 174.600 0.066 0.000 1.181 21 S CA 1.753 60.023 58.200 0.118 0.000 0.916 21 S CB -2.241 60.998 63.200 0.064 0.000 0.966 21 S HN 1.719 nan 8.310 nan 0.000 0.550 22 Y N 0.543 120.857 120.300 0.023 0.000 2.524 22 Y HA 0.674 5.224 4.550 0.000 0.000 0.344 22 Y C 0.800 176.626 175.900 -0.124 0.000 1.012 22 Y CA -0.588 57.452 58.100 -0.101 0.000 1.068 22 Y CB 2.229 40.598 38.460 -0.151 0.000 1.249 22 Y HN 0.254 nan 8.280 nan 0.000 0.468 23 T N 3.816 118.265 114.554 -0.174 0.000 2.797 23 T HA 0.531 4.881 4.350 0.000 0.000 0.279 23 T C -1.231 173.262 174.700 -0.345 0.000 0.991 23 T CA -0.490 61.534 62.100 -0.127 0.000 0.979 23 T CB 0.057 68.863 68.868 -0.103 0.000 0.943 23 T HN 0.206 nan 8.240 nan 0.000 0.444 24 F N 1.748 121.668 119.950 -0.049 0.000 2.467 24 F HA 0.464 4.991 4.527 0.000 0.000 0.336 24 F C 0.283 175.924 175.800 -0.265 0.000 1.123 24 F CA -1.160 56.771 58.000 -0.115 0.000 0.964 24 F CB 1.184 40.140 39.000 -0.075 0.000 1.136 24 F HN 0.198 nan 8.300 nan 0.000 0.447 25 V N 4.789 124.509 119.914 -0.324 0.000 2.655 25 V HA 0.122 4.242 4.120 0.000 0.000 0.300 25 V C -2.120 173.453 176.094 -0.868 0.000 1.044 25 V CA -1.351 60.527 62.300 -0.704 0.000 1.095 25 V CB 0.524 31.605 31.823 -1.237 0.000 0.952 25 V HN 0.485 nan 8.190 nan 0.000 0.485 26 P HA 0.195 nan 4.420 nan 0.000 0.284 26 P C -0.916 176.182 177.300 -0.335 0.000 1.343 26 P CA -0.202 62.690 63.100 -0.347 0.000 0.826 26 P CB 0.211 31.805 31.700 -0.177 0.000 0.956 27 W N 4.052 125.381 121.300 0.049 0.000 2.283 27 W HA 0.545 5.205 4.660 -0.000 0.000 0.341 27 W C -0.148 176.398 176.519 0.045 0.000 1.206 27 W CA -0.746 56.635 57.345 0.060 0.000 1.294 27 W CB 0.695 30.209 29.460 0.090 0.000 1.154 27 W HN 0.157 nan 8.180 nan 0.000 0.613 28 L N 2.663 124.110 121.223 0.373 0.000 2.431 28 L HA 0.469 4.809 4.340 0.000 0.000 0.266 28 L C -1.035 175.935 176.870 0.167 0.000 0.978 28 L CA -1.093 53.870 54.840 0.206 0.000 0.822 28 L CB 1.561 43.716 42.059 0.161 0.000 1.310 28 L HN 0.341 nan 8.230 nan 0.000 0.409 29 L N 2.732 124.014 121.223 0.098 0.000 2.513 29 L HA 0.232 4.572 4.340 0.000 0.000 0.272 29 L C 1.077 177.985 176.870 0.063 0.000 1.187 29 L CA 1.132 55.997 54.840 0.042 0.000 0.895 29 L CB 1.052 43.123 42.059 0.021 0.000 1.147 29 L HN 0.864 nan 8.230 nan 0.000 0.483 30 S N 4.974 120.698 115.700 0.040 0.000 2.355 30 S HA 0.260 4.730 4.470 0.000 0.000 0.216 30 S C 0.035 174.758 174.600 0.205 0.000 1.037 30 S CA 0.573 58.845 58.200 0.120 0.000 0.955 30 S CB -0.036 63.244 63.200 0.133 0.000 0.877 30 S HN 0.690 nan 8.310 nan 0.000 0.488 31 F N 0.047 120.002 119.950 0.010 0.000 2.725 31 F HA 0.704 5.231 4.527 0.000 0.000 0.309 31 F C -1.318 174.481 175.800 -0.001 0.000 1.132 31 F CA -1.164 56.840 58.000 0.007 0.000 0.957 31 F CB 1.100 40.105 39.000 0.008 0.000 1.286 31 F HN 0.016 nan 8.300 nan 0.000 0.440 32 K N 2.968 123.409 120.400 0.068 0.000 2.443 32 K HA 0.667 4.987 4.320 0.000 0.000 0.252 32 K C -1.779 174.933 176.600 0.186 0.000 0.933 32 K CA -0.884 55.378 56.287 -0.041 0.000 0.792 32 K CB 2.196 34.672 32.500 -0.039 0.000 1.185 32 K HN 1.017 nan 8.250 nan 0.000 0.425 33 R N 3.069 123.673 120.500 0.175 0.000 2.502 33 R HA 0.484 4.824 4.340 0.000 0.000 0.298 33 R C -0.630 175.741 176.300 0.119 0.000 1.018 33 R CA 0.320 56.540 56.100 0.200 0.000 0.899 33 R CB 1.399 31.890 30.300 0.317 0.000 1.181 33 R HN 0.936 nan 8.270 nan 0.000 0.444 34 G N 1.474 110.324 108.800 0.083 0.000 2.548 34 G HA2 -0.268 3.692 3.960 0.000 0.000 0.208 34 G HA3 -0.268 3.692 3.960 0.000 0.000 0.208 34 G C 0.078 175.007 174.900 0.049 0.000 1.308 34 G CA -0.050 45.088 45.100 0.063 0.000 0.924 34 G HN 0.795 nan 8.290 nan 0.000 0.540 35 S N -1.554 114.174 115.700 0.047 0.000 2.604 35 S HA 0.557 5.027 4.470 0.000 0.000 0.235 35 S C 2.236 176.863 174.600 0.046 0.000 1.043 35 S CA 1.222 59.445 58.200 0.037 0.000 0.997 35 S CB 0.690 63.909 63.200 0.032 0.000 0.956 35 S HN 2.168 nan 8.310 nan 0.000 0.535 36 A N 1.407 124.275 122.820 0.079 0.000 2.070 36 A HA 0.389 4.709 4.320 0.000 0.000 0.220 36 A C 0.702 178.344 177.584 0.097 0.000 1.159 36 A CA 0.706 52.822 52.037 0.132 0.000 0.656 36 A CB -0.405 18.733 19.000 0.231 0.000 0.800 36 A HN 0.570 nan 8.150 nan 0.000 0.453 37 L N -0.861 120.384 121.223 0.037 0.000 2.408 37 L HA 0.556 4.896 4.340 0.000 0.000 0.268 37 L C -0.646 176.178 176.870 -0.076 0.000 0.986 37 L CA -0.478 54.328 54.840 -0.055 0.000 0.820 37 L CB 2.285 44.292 42.059 -0.086 0.000 1.303 37 L HN 0.158 nan 8.230 nan 0.000 0.411 38 E N 0.993 121.133 120.200 -0.100 0.000 2.369 38 E HA 0.357 4.707 4.350 0.000 0.000 0.270 38 E C -1.430 175.109 176.600 -0.102 0.000 0.909 38 E CA -0.889 55.461 56.400 -0.084 0.000 0.775 38 E CB 2.733 32.400 29.700 -0.055 0.000 1.270 38 E HN 0.591 nan 8.360 nan 0.000 0.445 39 E N 1.939 122.091 120.200 -0.081 0.000 2.249 39 E HA 0.416 4.766 4.350 0.000 0.000 0.280 39 E C -0.713 175.867 176.600 -0.033 0.000 1.016 39 E CA -0.750 55.611 56.400 -0.066 0.000 0.830 39 E CB 1.764 31.435 29.700 -0.047 0.000 1.081 39 E HN 0.155 nan 8.360 nan 0.000 0.395 40 K N 3.062 123.450 120.400 -0.020 0.000 2.581 40 K HA 0.080 4.401 4.320 0.000 0.000 0.249 40 K C -0.966 175.637 176.600 0.005 0.000 0.966 40 K CA -0.487 55.793 56.287 -0.012 0.000 0.811 40 K CB 1.110 33.593 32.500 -0.028 0.000 1.223 40 K HN 0.701 nan 8.250 nan 0.000 0.438 41 E N 3.369 123.574 120.200 0.007 0.000 2.165 41 E HA -0.383 3.967 4.350 0.000 0.000 0.203 41 E C -0.384 176.235 176.600 0.031 0.000 1.335 41 E CA 0.896 57.299 56.400 0.005 0.000 0.708 41 E CB -1.270 28.418 29.700 -0.021 0.000 1.105 41 E HN 0.933 nan 8.360 nan 0.000 0.346 42 N N -0.675 118.078 118.700 0.087 0.000 2.782 42 N HA -0.211 4.529 4.740 0.000 0.000 0.251 42 N C -0.689 174.981 175.510 0.266 0.000 1.101 42 N CA 1.632 54.803 53.050 0.201 0.000 0.764 42 N CB -0.139 38.432 38.487 0.141 0.000 1.122 42 N HN 0.350 nan 8.380 nan 0.000 0.561 43 K N 0.083 120.569 120.400 0.144 0.000 2.466 43 K HA 0.579 4.899 4.320 0.000 0.000 0.260 43 K C -0.419 176.195 176.600 0.024 0.000 1.011 43 K CA -0.703 55.663 56.287 0.132 0.000 0.871 43 K CB 1.575 34.119 32.500 0.072 0.000 1.404 43 K HN 0.009 nan 8.250 nan 0.000 0.450 44 I N 2.577 123.130 120.570 -0.028 0.000 2.321 44 I HA 0.186 4.356 4.170 0.000 0.000 0.291 44 I C -0.800 175.226 176.117 -0.151 0.000 0.998 44 I CA -0.864 60.336 61.300 -0.166 0.000 1.227 44 I CB 1.006 38.796 38.000 -0.350 0.000 1.368 44 I HN 0.248 nan 8.210 nan 0.000 0.466 45 L N 8.596 129.736 121.223 -0.139 0.000 2.289 45 L HA 0.437 4.777 4.340 0.000 0.000 0.285 45 L C -0.386 176.385 176.870 -0.165 0.000 1.049 45 L CA -0.207 54.555 54.840 -0.130 0.000 0.804 45 L CB 1.480 43.487 42.059 -0.088 0.000 1.195 45 L HN 0.271 nan 8.230 nan 0.000 0.428 46 V N 6.465 126.264 119.914 -0.193 0.000 2.461 46 V HA 0.342 4.462 4.120 0.000 0.000 0.275 46 V C 0.709 176.741 176.094 -0.103 0.000 1.047 46 V CA -0.493 61.676 62.300 -0.219 0.000 0.955 46 V CB 0.940 32.572 31.823 -0.320 0.000 0.988 46 V HN 0.769 nan 8.190 nan 0.000 0.471 47 K N 2.674 123.050 120.400 -0.040 0.000 2.360 47 K HA 0.348 4.668 4.320 0.000 0.000 0.196 47 K C 0.175 176.796 176.600 0.036 0.000 1.049 47 K CA 0.197 56.481 56.287 -0.005 0.000 1.049 47 K CB 0.991 33.492 32.500 0.002 0.000 0.881 47 K HN 0.692 nan 8.250 nan 0.000 0.542 48 E N 1.120 121.376 120.200 0.094 0.000 2.263 48 E HA 0.118 4.468 4.350 0.000 0.000 0.268 48 E C -0.865 175.854 176.600 0.197 0.000 0.884 48 E CA -0.441 56.033 56.400 0.123 0.000 0.766 48 E CB 2.136 31.913 29.700 0.129 0.000 1.196 48 E HN 0.030 nan 8.360 nan 0.000 0.416 49 T N 0.162 114.789 114.554 0.122 0.000 2.899 49 T HA 0.715 5.065 4.350 0.000 0.000 0.295 49 T C 0.541 175.318 174.700 0.128 0.000 1.033 49 T CA 0.324 62.505 62.100 0.133 0.000 1.084 49 T CB 1.282 70.178 68.868 0.047 0.000 0.979 49 T HN 0.680 nan 8.240 nan 0.000 0.532 50 G N 0.943 109.821 108.800 0.130 0.000 2.344 50 G HA2 0.355 4.315 3.960 0.000 0.000 0.282 50 G HA3 0.355 4.315 3.960 0.000 0.000 0.282 50 G C -2.112 172.694 174.900 -0.157 0.000 1.281 50 G CA -1.069 43.999 45.100 -0.052 0.000 0.877 50 G HN 0.705 nan 8.290 nan 0.000 0.494 51 Y N -0.072 120.147 120.300 -0.136 0.000 2.328 51 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 51 Y C -0.215 175.580 175.900 -0.174 0.000 1.008 51 Y CA -0.247 57.849 58.100 -0.007 0.000 1.129 51 Y CB 1.426 39.894 38.460 0.013 0.000 1.185 51 Y HN 0.361 nan 8.280 nan 0.000 0.476 52 F N 2.975 123.046 119.950 0.202 0.000 2.546 52 F HA 0.403 4.930 4.527 0.000 0.000 0.320 52 F C -0.719 175.236 175.800 0.258 0.000 1.076 52 F CA -1.417 56.696 58.000 0.189 0.000 0.928 52 F CB 1.262 40.314 39.000 0.087 0.000 1.189 52 F HN 0.282 nan 8.300 nan 0.000 0.465 53 F N 4.256 124.389 119.950 0.304 0.000 2.405 53 F HA 0.695 5.222 4.527 0.000 0.000 0.355 53 F C -0.861 175.093 175.800 0.258 0.000 1.121 53 F CA -1.019 57.124 58.000 0.239 0.000 1.112 53 F CB 0.283 39.399 39.000 0.193 0.000 1.126 53 F HN 0.250 nan 8.300 nan 0.000 0.481 54 I N 7.747 128.105 120.570 -0.353 0.000 2.474 54 I HA 0.406 4.576 4.170 0.000 0.000 0.294 54 I C -1.198 174.630 176.117 -0.482 0.000 1.005 54 I CA -1.036 60.079 61.300 -0.309 0.000 1.113 54 I CB 1.716 39.698 38.000 -0.030 0.000 1.289 54 I HN 0.628 nan 8.210 nan 0.000 0.436 55 Y N 2.913 123.004 120.300 -0.348 0.000 2.597 55 Y HA 0.954 5.504 4.550 0.000 0.000 0.340 55 Y C -0.508 175.375 175.900 -0.027 0.000 1.097 55 Y CA -1.251 56.656 58.100 -0.321 0.000 1.037 55 Y CB 1.802 40.122 38.460 -0.233 0.000 1.305 55 Y HN 0.642 nan 8.280 nan 0.000 0.463 56 G N 1.043 109.825 108.800 -0.030 0.000 2.702 56 G HA2 0.492 4.452 3.960 0.000 0.000 0.296 56 G HA3 0.492 4.452 3.960 0.000 0.000 0.296 56 G C -2.613 172.200 174.900 -0.145 0.000 1.463 56 G CA -0.959 44.159 45.100 0.029 0.000 0.890 56 G HN 0.884 nan 8.290 nan 0.000 0.534 57 Q N 0.068 119.629 119.800 -0.398 0.000 2.345 57 Q HA 0.719 5.060 4.340 0.000 0.000 0.275 57 Q C -1.876 173.803 176.000 -0.536 0.000 1.063 57 Q CA -0.746 54.801 55.803 -0.428 0.000 0.819 57 Q CB 3.018 31.405 28.738 -0.586 0.000 1.356 57 Q HN 0.557 nan 8.270 nan 0.000 0.418 58 V N 3.454 123.095 119.914 -0.455 0.000 2.760 58 V HA 0.414 4.534 4.120 0.000 0.000 0.309 58 V C -0.844 174.916 176.094 -0.558 0.000 1.077 58 V CA -0.823 61.118 62.300 -0.599 0.000 0.910 58 V CB 2.022 33.282 31.823 -0.937 0.000 1.008 58 V HN 0.810 nan 8.190 nan 0.000 0.424 59 L N 4.813 125.759 121.223 -0.462 0.000 2.255 59 L HA 0.550 4.890 4.340 0.000 0.000 0.289 59 L C -1.291 175.348 176.870 -0.384 0.000 1.046 59 L CA -0.389 54.279 54.840 -0.286 0.000 0.816 59 L CB 0.590 42.573 42.059 -0.126 0.000 1.197 59 L HN 0.646 nan 8.230 nan 0.000 0.427 60 Y N 2.286 122.572 120.300 -0.023 0.000 2.327 60 Y HA 0.197 4.747 4.550 0.000 0.000 0.336 60 Y C 1.256 177.142 175.900 -0.024 0.000 1.035 60 Y CA -0.440 57.641 58.100 -0.032 0.000 1.165 60 Y CB 1.497 39.937 38.460 -0.034 0.000 1.181 60 Y HN 0.566 nan 8.280 nan 0.000 0.494 61 T N -1.984 112.631 114.554 0.101 0.000 3.380 61 T HA 0.138 4.488 4.350 0.000 0.000 0.289 61 T C -0.682 174.050 174.700 0.053 0.000 1.012 61 T CA -0.596 61.538 62.100 0.057 0.000 0.944 61 T CB -0.207 68.673 68.868 0.020 0.000 1.172 61 T HN 0.467 nan 8.240 nan 0.000 0.502 62 D N 2.095 122.540 120.400 0.075 0.000 2.256 62 D HA 0.247 4.887 4.640 0.000 0.000 0.246 62 D C 0.673 176.985 176.300 0.018 0.000 1.042 62 D CA -0.734 53.290 54.000 0.039 0.000 0.841 62 D CB 1.924 42.747 40.800 0.040 0.000 1.223 62 D HN 0.418 nan 8.370 nan 0.000 0.470 63 K N 1.130 121.539 120.400 0.015 0.000 2.520 63 K HA 0.119 4.439 4.320 0.000 0.000 0.205 63 K C 0.102 176.717 176.600 0.026 0.000 1.035 63 K CA -0.245 56.053 56.287 0.018 0.000 1.188 63 K CB -0.318 32.197 32.500 0.025 0.000 0.894 63 K HN 0.091 nan 8.250 nan 0.000 0.497 64 T N 2.675 117.226 114.554 -0.005 0.000 3.953 64 T HA -0.064 4.286 4.350 0.000 0.000 0.236 64 T C 0.141 174.834 174.700 -0.012 0.000 0.861 64 T CA 0.244 62.355 62.100 0.018 0.000 0.909 64 T CB -1.311 67.527 68.868 -0.051 0.000 1.240 64 T HN 0.645 nan 8.240 nan 0.000 0.683 65 Y N -1.199 119.073 120.300 -0.047 0.000 3.092 65 Y HA -0.430 4.120 4.550 -0.000 0.000 0.490 65 Y C 0.062 175.923 175.900 -0.066 0.000 0.985 65 Y CA 1.106 59.177 58.100 -0.048 0.000 2.980 65 Y CB -1.686 36.749 38.460 -0.043 0.000 0.769 65 Y HN 0.560 nan 8.280 nan 0.000 0.556 66 A N 1.335 123.599 122.820 -0.926 0.000 2.456 66 A HA 0.732 5.052 4.320 0.000 0.000 0.288 66 A C -0.629 176.575 177.584 -0.633 0.000 1.042 66 A CA -0.468 51.098 52.037 -0.785 0.000 0.738 66 A CB 1.050 19.432 19.000 -1.030 0.000 1.266 66 A HN 0.297 nan 8.150 nan 0.000 0.407 67 M N 1.040 120.314 119.600 -0.543 0.000 2.690 67 M HA 0.883 5.363 4.480 0.000 0.000 0.302 67 M C 0.345 176.173 176.300 -0.787 0.000 1.234 67 M CA -0.239 54.623 55.300 -0.729 0.000 0.853 67 M CB 1.871 33.875 32.600 -0.992 0.000 1.748 67 M HN 1.505 nan 8.290 nan 0.000 0.469 68 G N 0.361 108.669 108.800 -0.819 0.000 2.328 68 G HA2 0.504 4.464 3.960 0.000 0.000 0.295 68 G HA3 0.504 4.464 3.960 0.000 0.000 0.295 68 G C -1.846 173.055 174.900 0.002 0.000 1.413 68 G CA -0.753 44.129 45.100 -0.362 0.000 0.817 68 G HN 1.023 nan 8.290 nan 0.000 0.546 69 H N -1.519 117.567 119.070 0.026 0.000 2.941 69 H HA 0.817 5.373 4.556 0.000 0.000 0.344 69 H C -1.387 173.936 175.328 -0.007 0.000 1.235 69 H CA -1.117 54.943 56.048 0.020 0.000 1.149 69 H CB 1.601 31.397 29.762 0.057 0.000 1.885 69 H HN 0.573 nan 8.280 nan 0.000 0.558 70 L N 1.405 122.665 121.223 0.062 0.000 2.386 70 L HA 0.492 4.832 4.340 0.000 0.000 0.271 70 L C -0.301 176.591 176.870 0.036 0.000 0.993 70 L CA -0.863 53.983 54.840 0.009 0.000 0.819 70 L CB 2.433 44.506 42.059 0.024 0.000 1.294 70 L HN 0.428 nan 8.230 nan 0.000 0.414 71 I N 2.763 123.362 120.570 0.048 0.000 2.307 71 I HA 0.287 4.457 4.170 0.000 0.000 0.289 71 I C -0.246 175.892 176.117 0.034 0.000 1.021 71 I CA -0.154 61.192 61.300 0.076 0.000 1.224 71 I CB 1.283 39.420 38.000 0.229 0.000 1.376 71 I HN 0.641 nan 8.210 nan 0.000 0.470 72 Q N 6.122 125.942 119.800 0.034 0.000 2.297 72 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 72 Q C -0.587 175.418 176.000 0.008 0.000 1.045 72 Q CA -1.013 54.791 55.803 0.002 0.000 0.861 72 Q CB 3.007 31.747 28.738 0.004 0.000 1.344 72 Q HN 0.477 nan 8.270 nan 0.000 0.452 73 R N 1.210 121.692 120.500 -0.030 0.000 2.480 73 R HA 0.324 4.664 4.340 0.000 0.000 0.306 73 R C -1.213 175.062 176.300 -0.041 0.000 0.958 73 R CA -0.529 55.547 56.100 -0.040 0.000 0.861 73 R CB 1.053 31.316 30.300 -0.062 0.000 1.171 73 R HN 0.487 nan 8.270 nan 0.000 0.445 74 K N 4.257 124.631 120.400 -0.043 0.000 2.292 74 K HA 0.215 4.535 4.320 0.000 0.000 0.270 74 K C -0.572 175.994 176.600 -0.057 0.000 1.062 74 K CA -0.454 55.806 56.287 -0.045 0.000 0.916 74 K CB 1.535 34.008 32.500 -0.044 0.000 1.166 74 K HN 0.376 nan 8.250 nan 0.000 0.458 75 K N 1.636 122.008 120.400 -0.047 0.000 2.401 75 K HA 0.005 4.325 4.320 0.000 0.000 0.278 75 K C 1.188 177.752 176.600 -0.061 0.000 1.018 75 K CA -0.320 55.938 56.287 -0.048 0.000 0.981 75 K CB 0.904 33.399 32.500 -0.009 0.000 0.933 75 K HN 0.257 nan 8.250 nan 0.000 0.477 76 V N 1.552 121.397 119.914 -0.114 0.000 2.488 76 V HA -0.128 3.992 4.120 0.000 0.000 0.246 76 V C 0.655 176.757 176.094 0.014 0.000 1.046 76 V CA 0.996 63.223 62.300 -0.123 0.000 1.053 76 V CB -0.733 30.903 31.823 -0.312 0.000 0.679 76 V HN 0.681 nan 8.190 nan 0.000 0.458 77 H N -0.609 118.413 119.070 -0.081 0.000 2.459 77 H HA 0.688 5.244 4.556 0.000 0.000 0.332 77 H C -1.088 174.123 175.328 -0.195 0.000 1.094 77 H CA -0.801 55.143 56.048 -0.174 0.000 1.224 77 H CB 2.061 31.756 29.762 -0.111 0.000 1.449 77 H HN 0.083 nan 8.280 nan 0.000 0.484 78 V N 3.922 123.689 119.914 -0.246 0.000 2.735 78 V HA 0.366 4.486 4.120 0.000 0.000 0.310 78 V C -0.850 174.971 176.094 -0.454 0.000 1.061 78 V CA -0.882 61.309 62.300 -0.182 0.000 0.913 78 V CB 1.668 33.435 31.823 -0.092 0.000 1.005 78 V HN 0.540 nan 8.190 nan 0.000 0.428 79 F N 1.341 121.299 119.950 0.013 0.000 2.551 79 F HA 0.772 5.299 4.527 0.000 0.000 0.316 79 F C 1.137 176.936 175.800 -0.001 0.000 1.089 79 F CA 0.446 58.447 58.000 0.001 0.000 0.915 79 F CB 1.893 40.894 39.000 0.002 0.000 1.186 79 F HN 0.865 nan 8.300 nan 0.000 0.456 80 G N 2.330 111.230 108.800 0.167 0.000 2.685 80 G HA2 -0.389 3.571 3.960 0.000 0.000 0.329 80 G HA3 -0.389 3.571 3.960 0.000 0.000 0.329 80 G C 0.547 175.482 174.900 0.059 0.000 1.271 80 G CA 0.879 46.036 45.100 0.095 0.000 1.003 80 G HN 0.886 nan 8.290 nan 0.000 0.549 81 D N 1.671 122.103 120.400 0.054 0.000 2.395 81 D HA 0.205 4.845 4.640 0.000 0.000 0.226 81 D C 0.626 176.948 176.300 0.037 0.000 1.146 81 D CA 0.302 54.323 54.000 0.035 0.000 0.830 81 D CB -0.283 40.532 40.800 0.026 0.000 0.958 81 D HN 0.683 nan 8.370 nan 0.000 0.501 82 E N 0.055 120.289 120.200 0.057 0.000 2.418 82 E HA 0.130 4.480 4.350 0.000 0.000 0.261 82 E C -0.441 176.176 176.600 0.029 0.000 1.070 82 E CA -0.476 55.958 56.400 0.055 0.000 0.931 82 E CB 0.922 30.680 29.700 0.096 0.000 0.954 82 E HN 0.096 nan 8.360 nan 0.000 0.439 83 L N 2.028 123.262 121.223 0.019 0.000 2.292 83 L HA 0.026 4.367 4.340 0.000 0.000 0.284 83 L C 1.294 178.165 176.870 0.001 0.000 1.065 83 L CA 0.520 55.363 54.840 0.004 0.000 0.806 83 L CB 1.386 43.444 42.059 -0.002 0.000 1.175 83 L HN 0.560 nan 8.230 nan 0.000 0.431 84 S N 3.050 118.745 115.700 -0.009 0.000 2.561 84 S HA 0.093 4.563 4.470 0.000 0.000 0.225 84 S C 0.473 175.059 174.600 -0.023 0.000 0.977 84 S CA 0.040 58.231 58.200 -0.015 0.000 0.926 84 S CB 0.072 63.257 63.200 -0.025 0.000 0.769 84 S HN 0.381 nan 8.310 nan 0.000 0.533 85 L N 2.747 123.955 121.223 -0.025 0.000 2.319 85 L HA 0.613 4.953 4.340 0.000 0.000 0.281 85 L C -1.382 175.468 176.870 -0.034 0.000 1.005 85 L CA -0.530 54.290 54.840 -0.033 0.000 0.828 85 L CB 1.518 43.554 42.059 -0.039 0.000 1.227 85 L HN 0.048 nan 8.230 nan 0.000 0.415 86 V N 3.642 123.531 119.914 -0.042 0.000 2.495 86 V HA 0.359 4.479 4.120 0.000 0.000 0.298 86 V C 0.383 176.432 176.094 -0.076 0.000 1.031 86 V CA -0.606 61.661 62.300 -0.055 0.000 0.871 86 V CB 2.001 33.787 31.823 -0.061 0.000 0.988 86 V HN 0.821 nan 8.190 nan 0.000 0.432 87 T N 5.401 119.906 114.554 -0.082 0.000 2.738 87 T HA 0.335 4.685 4.350 0.000 0.000 0.298 87 T C 0.870 175.456 174.700 -0.191 0.000 0.962 87 T CA -0.473 61.568 62.100 -0.099 0.000 0.972 87 T CB 0.394 69.229 68.868 -0.055 0.000 0.928 87 T HN 0.302 nan 8.240 nan 0.000 0.474 88 L N 4.841 125.877 121.223 -0.311 0.000 2.007 88 L HA 0.380 4.720 4.340 0.000 0.000 0.205 88 L C 0.362 176.623 176.870 -1.015 0.000 1.073 88 L CA 1.527 55.926 54.840 -0.735 0.000 0.744 88 L CB -0.818 40.690 42.059 -0.918 0.000 0.898 88 L HN 0.705 nan 8.230 nan 0.000 0.435 89 F N -1.385 118.553 119.950 -0.019 0.000 2.588 89 F HA 0.604 5.131 4.527 0.000 0.000 0.310 89 F C 0.178 175.930 175.800 -0.081 0.000 1.082 89 F CA -1.066 56.909 58.000 -0.041 0.000 0.929 89 F CB 1.572 40.543 39.000 -0.048 0.000 1.254 89 F HN -0.115 nan 8.300 nan 0.000 0.455 90 R N 1.115 121.652 120.500 0.060 0.000 2.668 90 R HA 0.882 5.222 4.340 0.000 0.000 0.272 90 R C -1.779 174.455 176.300 -0.109 0.000 1.019 90 R CA -0.707 55.349 56.100 -0.073 0.000 0.894 90 R CB 1.657 31.920 30.300 -0.062 0.000 1.228 90 R HN 0.956 nan 8.270 nan 0.000 0.460 91 c N 1.170 119.631 118.600 -0.232 0.000 3.080 91 c HA 0.878 5.448 4.570 0.000 0.000 0.307 91 c C -0.526 173.464 174.090 -0.167 0.000 1.311 91 c CA -0.946 55.282 56.329 -0.168 0.000 1.533 91 c CB 0.751 43.177 42.510 -0.140 0.000 1.970 91 c HN 0.874 nan 8.230 nan 0.000 0.467 92 I N 1.290 121.792 120.570 -0.114 0.000 2.686 92 I HA 0.480 4.650 4.170 0.000 0.000 0.295 92 I C -1.098 174.956 176.117 -0.105 0.000 1.114 92 I CA -0.344 60.868 61.300 -0.146 0.000 1.038 92 I CB 2.058 39.977 38.000 -0.134 0.000 1.238 92 I HN 0.598 nan 8.210 nan 0.000 0.420 93 Q N 4.143 123.851 119.800 -0.154 0.000 2.304 93 Q HA 0.423 4.763 4.340 0.000 0.000 0.270 93 Q C -1.126 174.795 176.000 -0.131 0.000 1.035 93 Q CA -0.760 54.989 55.803 -0.090 0.000 0.781 93 Q CB 2.642 31.367 28.738 -0.022 0.000 1.261 93 Q HN 0.490 nan 8.270 nan 0.000 0.444 94 N N 2.356 121.012 118.700 -0.074 0.000 2.518 94 N HA 0.251 4.991 4.740 0.000 0.000 0.266 94 N C -0.212 175.272 175.510 -0.044 0.000 1.196 94 N CA 0.199 53.212 53.050 -0.062 0.000 0.947 94 N CB 0.665 39.152 38.487 -0.001 0.000 1.098 94 N HN 0.394 nan 8.380 nan 0.000 0.450 95 M N 1.953 121.527 119.600 -0.043 0.000 2.508 95 M HA 0.513 4.993 4.480 0.000 0.000 0.327 95 M C -2.064 174.249 176.300 0.021 0.000 1.160 95 M CA -2.164 53.127 55.300 -0.014 0.000 0.980 95 M CB 0.668 33.246 32.600 -0.036 0.000 1.693 95 M HN 0.209 nan 8.290 nan 0.000 0.452 96 P HA 0.347 nan 4.420 nan 0.000 0.281 96 P C 0.235 177.553 177.300 0.030 0.000 1.281 96 P CA -0.318 62.799 63.100 0.028 0.000 0.811 96 P CB 1.070 32.785 31.700 0.025 0.000 1.154 97 E N -0.613 119.603 120.200 0.027 0.000 2.140 97 E HA -0.075 4.275 4.350 0.000 0.000 0.191 97 E C 1.327 177.939 176.600 0.020 0.000 0.973 97 E CA 1.310 57.725 56.400 0.025 0.000 0.829 97 E CB -0.598 29.115 29.700 0.021 0.000 0.781 97 E HN 0.590 nan 8.360 nan 0.000 0.466 98 T N -0.912 113.654 114.554 0.019 0.000 2.645 98 T HA -0.033 4.317 4.350 0.000 0.000 0.233 98 T C 0.946 175.657 174.700 0.018 0.000 1.158 98 T CA 0.535 62.645 62.100 0.017 0.000 1.610 98 T CB -0.469 68.408 68.868 0.015 0.000 1.059 98 T HN 0.072 nan 8.240 nan 0.000 0.395 99 L N 2.966 124.201 121.223 0.019 0.000 2.417 99 L HA 0.400 4.740 4.340 0.000 0.000 0.258 99 L C -2.569 174.316 176.870 0.025 0.000 1.088 99 L CA -2.190 52.662 54.840 0.020 0.000 0.975 99 L CB 0.740 42.810 42.059 0.018 0.000 1.341 99 L HN 0.238 nan 8.230 nan 0.000 0.431 100 P HA -0.025 nan 4.420 nan 0.000 0.258 100 P C -0.623 176.703 177.300 0.043 0.000 1.187 100 P CA 0.481 63.603 63.100 0.037 0.000 0.767 100 P CB 0.239 31.961 31.700 0.037 0.000 0.770 101 N N 3.047 121.778 118.700 0.050 0.000 2.824 101 N HA 0.126 4.866 4.740 0.000 0.000 0.224 101 N C -1.315 174.234 175.510 0.065 0.000 1.418 101 N CA -0.314 52.767 53.050 0.052 0.000 0.743 101 N CB 0.448 38.957 38.487 0.037 0.000 1.395 101 N HN 0.277 nan 8.380 nan 0.000 0.548 102 N N 0.955 119.715 118.700 0.100 0.000 2.399 102 N HA 0.262 5.002 4.740 0.000 0.000 0.284 102 N C -0.559 175.054 175.510 0.173 0.000 1.025 102 N CA -0.267 52.856 53.050 0.122 0.000 0.885 102 N CB 1.986 40.543 38.487 0.117 0.000 1.339 102 N HN 0.292 nan 8.380 nan 0.000 0.487 103 S N 0.244 116.018 115.700 0.123 0.000 2.525 103 S HA 0.557 5.027 4.470 0.000 0.000 0.290 103 S C -0.099 174.607 174.600 0.176 0.000 1.152 103 S CA -0.737 57.524 58.200 0.102 0.000 1.072 103 S CB 1.440 64.667 63.200 0.046 0.000 1.027 103 S HN 0.562 nan 8.310 nan 0.000 0.500 104 c N 4.510 123.257 118.600 0.245 0.000 2.369 104 c HA 0.717 5.287 4.570 0.000 0.000 0.322 104 c C -0.939 173.341 174.090 0.318 0.000 1.258 104 c CA -0.726 55.770 56.329 0.279 0.000 1.487 104 c CB -0.220 42.466 42.510 0.293 0.000 2.165 104 c HN 0.982 nan 8.230 nan 0.000 0.483 105 Y N 4.388 124.770 120.300 0.137 0.000 2.420 105 Y HA 0.701 5.251 4.550 0.000 0.000 0.334 105 Y C -0.043 175.927 175.900 0.117 0.000 1.094 105 Y CA 0.155 58.335 58.100 0.134 0.000 1.126 105 Y CB 1.552 40.087 38.460 0.124 0.000 1.217 105 Y HN 0.780 nan 8.280 nan 0.000 0.462 106 S N 3.594 119.039 115.700 -0.425 0.000 2.535 106 S HA 0.874 5.344 4.470 0.000 0.000 0.272 106 S C -1.766 172.525 174.600 -0.516 0.000 1.149 106 S CA 0.003 58.042 58.200 -0.268 0.000 0.888 106 S CB 0.875 64.000 63.200 -0.124 0.000 1.110 106 S HN 1.251 nan 8.310 nan 0.000 0.463 107 A N 2.127 124.697 122.820 -0.417 0.000 2.609 107 A HA 1.039 5.359 4.320 0.000 0.000 0.291 107 A C -0.045 176.996 177.584 -0.906 0.000 1.096 107 A CA -0.202 51.462 52.037 -0.621 0.000 0.684 107 A CB 1.145 19.905 19.000 -0.400 0.000 1.282 107 A HN 1.764 nan 8.150 nan 0.000 0.412 108 G N -0.861 107.196 108.800 -1.238 0.000 2.495 108 G HA2 0.558 4.518 3.960 0.000 0.000 0.294 108 G HA3 0.558 4.518 3.960 0.000 0.000 0.294 108 G C -1.692 173.078 174.900 -0.216 0.000 1.397 108 G CA -0.557 43.955 45.100 -0.980 0.000 0.790 108 G HN 0.783 nan 8.290 nan 0.000 0.486 109 I N 0.598 121.326 120.570 0.264 0.000 2.493 109 I HA 0.701 4.871 4.170 0.000 0.000 0.298 109 I C 0.373 176.774 176.117 0.474 0.000 0.998 109 I CA -0.737 60.802 61.300 0.398 0.000 1.137 109 I CB 1.920 40.138 38.000 0.363 0.000 1.310 109 I HN 0.791 nan 8.210 nan 0.000 0.445 110 A N 4.744 127.809 122.820 0.408 0.000 2.587 110 A HA 0.703 5.023 4.320 0.000 0.000 0.293 110 A C -1.193 176.515 177.584 0.207 0.000 1.087 110 A CA -0.763 51.444 52.037 0.283 0.000 0.692 110 A CB 1.850 20.965 19.000 0.192 0.000 1.291 110 A HN 0.613 nan 8.150 nan 0.000 0.407 111 K N 1.226 121.650 120.400 0.041 0.000 2.234 111 K HA 0.705 5.025 4.320 0.000 0.000 0.277 111 K C -1.288 175.269 176.600 -0.071 0.000 1.038 111 K CA 0.055 56.216 56.287 -0.211 0.000 0.888 111 K CB 0.198 32.490 32.500 -0.347 0.000 1.091 111 K HN 0.573 nan 8.250 nan 0.000 0.467 112 L N 2.686 123.909 121.223 -0.000 0.000 2.309 112 L HA 0.590 4.930 4.340 0.000 0.000 0.261 112 L C -0.186 176.675 176.870 -0.015 0.000 1.021 112 L CA -1.040 53.777 54.840 -0.038 0.000 0.823 112 L CB 2.189 44.143 42.059 -0.176 0.000 1.366 112 L HN 0.665 nan 8.230 nan 0.000 0.423 113 E N -0.145 120.013 120.200 -0.070 0.000 2.359 113 E HA 0.318 4.668 4.350 0.000 0.000 0.266 113 E C -1.317 175.224 176.600 -0.099 0.000 0.920 113 E CA -0.970 55.392 56.400 -0.064 0.000 0.788 113 E CB 2.172 31.814 29.700 -0.097 0.000 1.279 113 E HN 0.453 nan 8.360 nan 0.000 0.438 114 E N 0.128 120.285 120.200 -0.072 0.000 2.608 114 E HA -0.006 4.344 4.350 0.000 0.000 0.259 114 E C 0.688 177.207 176.600 -0.134 0.000 0.951 114 E CA 1.379 57.733 56.400 -0.076 0.000 0.945 114 E CB 0.229 29.902 29.700 -0.045 0.000 0.916 114 E HN 0.851 nan 8.360 nan 0.000 0.477 115 G N 3.645 112.375 108.800 -0.116 0.000 2.258 115 G HA2 -0.222 3.738 3.960 0.000 0.000 0.233 115 G HA3 -0.222 3.738 3.960 0.000 0.000 0.233 115 G C 0.052 174.873 174.900 -0.130 0.000 1.006 115 G CA 0.012 45.039 45.100 -0.122 0.000 0.620 115 G HN 0.574 nan 8.290 nan 0.000 0.511 116 D N 1.681 121.991 120.400 -0.150 0.000 2.382 116 D HA 0.502 5.142 4.640 0.000 0.000 0.240 116 D C 0.618 176.838 176.300 -0.134 0.000 1.146 116 D CA 0.574 54.490 54.000 -0.140 0.000 0.897 116 D CB 0.633 41.341 40.800 -0.153 0.000 1.197 116 D HN 0.590 nan 8.370 nan 0.000 0.432 117 E N 0.497 120.635 120.200 -0.104 0.000 2.266 117 E HA 0.480 4.830 4.350 0.000 0.000 0.268 117 E C -0.629 175.938 176.600 -0.054 0.000 0.879 117 E CA -0.709 55.640 56.400 -0.085 0.000 0.762 117 E CB 2.036 31.703 29.700 -0.055 0.000 1.199 117 E HN 0.198 nan 8.360 nan 0.000 0.422 118 L N 2.630 123.833 121.223 -0.034 0.000 2.325 118 L HA 0.465 4.805 4.340 0.000 0.000 0.278 118 L C -0.278 176.730 176.870 0.230 0.000 1.023 118 L CA -0.613 54.269 54.840 0.070 0.000 0.811 118 L CB 1.470 43.536 42.059 0.012 0.000 1.249 118 L HN 0.567 nan 8.230 nan 0.000 0.431 119 Q N 2.711 122.663 119.800 0.253 0.000 2.418 119 Q HA 0.519 4.859 4.340 0.000 0.000 0.282 119 Q C -1.906 174.060 176.000 -0.057 0.000 1.044 119 Q CA -0.948 54.976 55.803 0.202 0.000 0.813 119 Q CB 2.721 31.575 28.738 0.194 0.000 1.428 119 Q HN 0.394 nan 8.270 nan 0.000 0.402 120 L N 2.038 123.104 121.223 -0.262 0.000 2.280 120 L HA 0.846 5.186 4.340 0.000 0.000 0.287 120 L C -1.393 175.438 176.870 -0.064 0.000 1.023 120 L CA -0.038 54.595 54.840 -0.345 0.000 0.819 120 L CB 0.692 42.377 42.059 -0.622 0.000 1.212 120 L HN 0.930 nan 8.230 nan 0.000 0.420 121 A N 6.382 129.154 122.820 -0.080 0.000 2.365 121 A HA 0.790 5.110 4.320 0.000 0.000 0.318 121 A C -0.772 176.742 177.584 -0.116 0.000 1.091 121 A CA -0.573 51.307 52.037 -0.261 0.000 0.763 121 A CB 1.152 20.026 19.000 -0.210 0.000 1.248 121 A HN 0.657 nan 8.150 nan 0.000 0.442 122 I N 2.663 123.098 120.570 -0.224 0.000 2.354 122 I HA 0.296 4.466 4.170 0.000 0.000 0.286 122 I C -2.185 173.772 176.117 -0.266 0.000 1.007 122 I CA -2.021 59.206 61.300 -0.120 0.000 1.167 122 I CB 2.344 40.301 38.000 -0.071 0.000 1.320 122 I HN 0.365 nan 8.210 nan 0.000 0.458 123 P HA 0.179 nan 4.420 nan 0.000 0.249 123 P C -0.599 176.383 177.300 -0.530 0.000 1.686 123 P CA 0.075 62.719 63.100 -0.759 0.000 0.873 123 P CB -0.133 31.281 31.700 -0.477 0.000 1.828 124 R N 0.191 120.457 120.500 -0.390 0.000 2.673 124 R HA 0.205 4.545 4.340 0.000 0.000 0.281 124 R C 1.247 177.441 176.300 -0.176 0.000 0.991 124 R CA -0.638 55.315 56.100 -0.245 0.000 0.896 124 R CB 1.143 31.336 30.300 -0.178 0.000 1.201 124 R HN -0.124 nan 8.270 nan 0.000 0.457 125 E N 1.293 121.420 120.200 -0.123 0.000 2.063 125 E HA -0.284 4.066 4.350 0.000 0.000 0.221 125 E C -0.028 176.548 176.600 -0.040 0.000 1.052 125 E CA 1.711 58.073 56.400 -0.065 0.000 0.891 125 E CB -0.145 29.530 29.700 -0.041 0.000 0.792 125 E HN 0.443 nan 8.360 nan 0.000 0.482 126 N N -0.231 118.448 118.700 -0.036 0.000 2.723 126 N HA 0.342 5.082 4.740 0.000 0.000 0.290 126 N C -1.511 173.983 175.510 -0.026 0.000 1.882 126 N CA 0.208 53.244 53.050 -0.023 0.000 0.851 126 N CB 0.848 39.328 38.487 -0.013 0.000 1.234 126 N HN 0.261 nan 8.380 nan 0.000 0.491 127 A N 0.994 123.793 122.820 -0.035 0.000 2.584 127 A HA -0.002 4.318 4.320 0.000 0.000 0.239 127 A C 0.215 177.798 177.584 -0.002 0.000 1.043 127 A CA 0.450 52.479 52.037 -0.013 0.000 0.756 127 A CB 0.189 19.190 19.000 0.001 0.000 0.963 127 A HN 0.422 nan 8.150 nan 0.000 0.511 128 Q N 1.391 121.203 119.800 0.019 0.000 2.389 128 Q HA 0.447 4.787 4.340 0.000 0.000 0.244 128 Q C -0.968 175.042 176.000 0.018 0.000 1.056 128 Q CA 0.209 56.018 55.803 0.011 0.000 0.908 128 Q CB 0.650 29.398 28.738 0.017 0.000 1.273 128 Q HN 0.577 nan 8.270 nan 0.000 0.471 129 I N 0.416 120.963 120.570 -0.038 0.000 2.740 129 I HA 0.255 4.425 4.170 0.000 0.000 0.303 129 I C 0.108 176.160 176.117 -0.108 0.000 1.044 129 I CA -0.476 60.758 61.300 -0.110 0.000 1.064 129 I CB 2.193 40.088 38.000 -0.174 0.000 1.249 129 I HN 0.318 nan 8.210 nan 0.000 0.433 130 S N 3.933 119.556 115.700 -0.129 0.000 2.554 130 S HA 0.480 4.950 4.470 0.000 0.000 0.278 130 S C -0.046 174.498 174.600 -0.092 0.000 1.242 130 S CA -0.258 57.892 58.200 -0.084 0.000 1.051 130 S CB 0.461 63.625 63.200 -0.061 0.000 0.986 130 S HN 0.429 nan 8.310 nan 0.000 0.502 131 L N 3.809 124.997 121.223 -0.058 0.000 3.017 131 L HA 0.462 4.802 4.340 0.000 0.000 0.255 131 L C -0.442 176.432 176.870 0.007 0.000 1.247 131 L CA 0.038 54.848 54.840 -0.050 0.000 1.038 131 L CB 0.158 42.179 42.059 -0.063 0.000 1.380 131 L HN 0.543 nan 8.230 nan 0.000 0.548 132 D N -0.442 119.975 120.400 0.027 0.000 2.308 132 D HA 0.242 4.882 4.640 0.000 0.000 0.251 132 D C 1.427 177.801 176.300 0.123 0.000 1.127 132 D CA 0.224 54.262 54.000 0.064 0.000 0.876 132 D CB 1.821 42.656 40.800 0.058 0.000 1.176 132 D HN 0.174 nan 8.370 nan 0.000 0.446 133 G N 1.790 110.675 108.800 0.141 0.000 2.527 133 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 133 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 133 G C 0.881 175.934 174.900 0.254 0.000 1.117 133 G CA 0.487 45.711 45.100 0.206 0.000 0.759 133 G HN 0.546 nan 8.290 nan 0.000 0.556 134 D N 0.109 120.635 120.400 0.211 0.000 2.360 134 D HA -0.034 4.606 4.640 0.000 0.000 0.210 134 D C 2.111 178.621 176.300 0.350 0.000 1.047 134 D CA 0.873 55.009 54.000 0.227 0.000 0.854 134 D CB -0.200 40.677 40.800 0.128 0.000 0.936 134 D HN 0.420 nan 8.370 nan 0.000 0.514 135 V N -2.675 117.415 119.914 0.293 0.000 3.455 135 V HA 0.291 4.411 4.120 0.000 0.000 0.250 135 V C 0.825 176.952 176.094 0.056 0.000 1.230 135 V CA 0.644 63.064 62.300 0.201 0.000 1.105 135 V CB 0.191 32.061 31.823 0.079 0.000 0.850 135 V HN 0.196 nan 8.190 nan 0.000 0.461 136 T N 2.080 116.698 114.554 0.107 0.000 2.906 136 T HA 0.720 5.070 4.350 0.000 0.000 0.302 136 T C -1.036 173.836 174.700 0.286 0.000 1.002 136 T CA -0.487 61.586 62.100 -0.044 0.000 0.988 136 T CB 0.718 69.522 68.868 -0.107 0.000 0.972 136 T HN 0.574 nan 8.240 nan 0.000 0.447 137 F N 2.928 123.060 119.950 0.304 0.000 2.664 137 F HA 0.943 5.470 4.527 -0.000 0.000 0.317 137 F C -1.876 173.969 175.800 0.074 0.000 1.108 137 F CA -1.930 56.227 58.000 0.262 0.000 0.957 137 F CB 1.260 40.395 39.000 0.226 0.000 1.365 137 F HN 0.439 nan 8.300 nan 0.000 0.475 138 F N 0.417 120.190 119.950 -0.294 0.000 2.596 138 F HA 0.849 5.376 4.527 -0.000 0.000 0.311 138 F C -0.694 174.721 175.800 -0.640 0.000 1.116 138 F CA -1.127 56.507 58.000 -0.610 0.000 0.957 138 F CB 1.952 40.218 39.000 -1.224 0.000 1.250 138 F HN 0.997 nan 8.300 nan 0.000 0.444 139 G N 2.164 110.214 108.800 -1.250 0.000 2.646 139 G HA2 0.803 4.763 3.960 0.000 0.000 0.291 139 G HA3 0.803 4.763 3.960 0.000 0.000 0.291 139 G C -2.462 171.716 174.900 -1.202 0.000 1.445 139 G CA -0.313 44.007 45.100 -1.299 0.000 0.814 139 G HN 1.173 nan 8.290 nan 0.000 0.495 140 A N -0.149 122.311 122.820 -0.599 0.000 2.449 140 A HA 0.863 5.183 4.320 0.000 0.000 0.302 140 A C -1.402 176.250 177.584 0.114 0.000 1.048 140 A CA -0.614 51.292 52.037 -0.218 0.000 0.708 140 A CB 1.903 20.728 19.000 -0.292 0.000 1.274 140 A HN 1.590 nan 8.150 nan 0.000 0.410 141 L N 1.462 122.892 121.223 0.345 0.000 2.409 141 L HA 0.624 4.964 4.340 0.000 0.000 0.272 141 L C -0.403 176.666 176.870 0.331 0.000 0.980 141 L CA -0.643 54.411 54.840 0.358 0.000 0.826 141 L CB 1.738 44.041 42.059 0.407 0.000 1.268 141 L HN 0.814 nan 8.230 nan 0.000 0.407 142 K N 5.019 125.516 120.400 0.162 0.000 2.276 142 K HA 0.472 4.792 4.320 0.000 0.000 0.283 142 K C -1.060 175.445 176.600 -0.159 0.000 1.044 142 K CA -0.458 55.664 56.287 -0.275 0.000 0.944 142 K CB 0.801 33.084 32.500 -0.360 0.000 1.012 142 K HN 0.639 nan 8.250 nan 0.000 0.472 143 L N 5.274 126.380 121.223 -0.194 0.000 2.375 143 L HA 0.291 4.631 4.340 0.000 0.000 0.271 143 L C 0.411 177.231 176.870 -0.084 0.000 1.107 143 L CA -0.822 53.975 54.840 -0.071 0.000 0.806 143 L CB 0.715 42.773 42.059 -0.001 0.000 1.146 143 L HN 0.598 nan 8.230 nan 0.000 0.447 144 L N 0.000 121.192 121.223 -0.051 0.000 2.949 144 L HA 0.000 4.340 4.340 0.000 0.000 0.249 144 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502