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 3ko2_1_G DATA FIRST_RESID 6 DATA SEQUENCE TLQPTEAAYI AGFLDGDGSI YARLIPRPDY KDIKYQVELA ISFIQRKDKF DATA SEQUENCE PYLQDIYDQL GKRGTLRKDR GDGIADYTIW GSTHLSIILP DLVPYLRIKK DATA SEQUENCE KQANRILHII NLYPQAQKNP SKFLDLVKIV DDVQNLNKRA DELKSTNYDR DATA SEQUENCE LLEEFLKAGK I 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.702 174.700 0.003 0.000 1.109 6 T CA 0.000 62.102 62.100 0.004 0.000 1.349 6 T CB 0.000 68.876 68.868 0.014 0.000 0.612 7 L N 3.234 124.463 121.223 0.011 0.000 2.477 7 L HA 0.377 4.717 4.340 -0.000 0.000 0.272 7 L C 0.532 177.412 176.870 0.016 0.000 1.157 7 L CA 0.319 55.166 54.840 0.010 0.000 0.889 7 L CB 0.506 42.581 42.059 0.026 0.000 1.158 7 L HN 0.514 nan 8.230 nan 0.000 0.473 8 Q N 6.443 126.242 119.800 -0.001 0.000 2.394 8 Q HA 0.141 4.480 4.340 -0.000 0.000 0.248 8 Q C -1.563 174.434 176.000 -0.005 0.000 0.992 8 Q CA -1.552 54.251 55.803 -0.001 0.000 0.888 8 Q CB 0.300 29.027 28.738 -0.018 0.000 1.257 8 Q HN 0.461 nan 8.270 nan 0.000 0.462 9 P HA -0.172 nan 4.420 nan 0.000 0.217 9 P C 1.269 178.469 177.300 -0.167 0.000 1.148 9 P CA 1.907 65.011 63.100 0.007 0.000 0.828 9 P CB 0.097 31.851 31.700 0.090 0.000 0.783 10 T N -3.208 111.285 114.554 -0.103 0.000 2.857 10 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 10 T C 1.674 176.312 174.700 -0.104 0.000 1.048 10 T CA 0.919 62.951 62.100 -0.114 0.000 1.139 10 T CB -0.820 68.008 68.868 -0.065 0.000 0.874 10 T HN 0.197 nan 8.240 nan 0.000 0.455 11 E N 1.479 121.631 120.200 -0.080 0.000 2.150 11 E HA 0.095 4.444 4.350 -0.000 0.000 0.193 11 E C 2.482 179.075 176.600 -0.013 0.000 0.985 11 E CA 0.891 57.265 56.400 -0.042 0.000 0.814 11 E CB -0.228 29.446 29.700 -0.044 0.000 0.752 11 E HN 0.695 nan 8.360 nan 0.000 0.466 12 A N 1.099 123.865 122.820 -0.089 0.000 2.021 12 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 12 A C 2.269 179.712 177.584 -0.236 0.000 1.163 12 A CA 1.081 53.075 52.037 -0.072 0.000 0.676 12 A CB -0.181 18.838 19.000 0.032 0.000 0.818 12 A HN 0.256 nan 8.150 nan 0.000 0.453 13 A N -1.195 121.272 122.820 -0.588 0.000 1.897 13 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 13 A C 2.080 179.601 177.584 -0.105 0.000 1.181 13 A CA 1.435 53.128 52.037 -0.573 0.000 0.620 13 A CB -0.825 17.773 19.000 -0.670 0.000 0.821 13 A HN 0.659 nan 8.150 nan 0.000 0.443 14 Y N 0.789 121.008 120.300 -0.134 0.000 2.070 14 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 14 Y C 2.045 177.982 175.900 0.062 0.000 1.148 14 Y CA 2.100 60.180 58.100 -0.032 0.000 1.125 14 Y CB -0.354 38.069 38.460 -0.060 0.000 0.975 14 Y HN 0.247 nan 8.280 nan 0.000 0.492 15 I N 0.466 121.148 120.570 0.187 0.000 2.300 15 I HA -0.414 3.756 4.170 -0.000 0.000 0.252 15 I C 2.604 178.857 176.117 0.227 0.000 1.119 15 I CA 1.283 62.712 61.300 0.214 0.000 1.384 15 I CB -0.794 37.341 38.000 0.225 0.000 1.062 15 I HN 0.441 nan 8.210 nan 0.000 0.426 16 A N 0.873 123.771 122.820 0.130 0.000 1.873 16 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 16 A C 2.473 180.093 177.584 0.060 0.000 1.186 16 A CA 1.705 53.814 52.037 0.120 0.000 0.616 16 A CB -1.319 17.774 19.000 0.156 0.000 0.823 16 A HN 0.440 nan 8.150 nan 0.000 0.442 17 G N -1.687 107.111 108.800 -0.003 0.000 2.432 17 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 17 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 17 G C 1.394 176.271 174.900 -0.040 0.000 1.135 17 G CA 1.165 46.239 45.100 -0.044 0.000 0.767 17 G HN 0.457 nan 8.290 nan 0.000 0.550 18 F N 0.335 120.143 119.950 -0.238 0.000 2.416 18 F HA 0.245 4.772 4.527 -0.000 0.000 0.296 18 F C 2.137 177.958 175.800 0.035 0.000 1.099 18 F CA 0.202 58.113 58.000 -0.149 0.000 1.427 18 F CB -0.001 38.857 39.000 -0.236 0.000 1.079 18 F HN 0.091 nan 8.300 nan 0.000 0.536 19 L N 0.508 121.785 121.223 0.091 0.000 2.027 19 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 19 L C 1.790 178.543 176.870 -0.193 0.000 1.074 19 L CA 1.984 56.745 54.840 -0.132 0.000 0.745 19 L CB -1.134 40.863 42.059 -0.103 0.000 0.898 19 L HN -0.046 nan 8.230 nan 0.000 0.433 20 D N -0.624 119.709 120.400 -0.111 0.000 2.351 20 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 20 D C 1.865 178.089 176.300 -0.127 0.000 0.968 20 D CA 1.163 55.102 54.000 -0.101 0.000 0.899 20 D CB 0.017 40.785 40.800 -0.053 0.000 0.907 20 D HN 0.575 nan 8.370 nan 0.000 0.514 21 G N -0.346 108.344 108.800 -0.183 0.000 2.763 21 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.205 21 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.205 21 G C 0.904 175.647 174.900 -0.261 0.000 1.137 21 G CA -0.095 44.890 45.100 -0.192 0.000 0.839 21 G HN 0.012 nan 8.290 nan 0.000 0.596 22 D N 0.381 120.507 120.400 -0.458 0.000 2.501 22 D HA 0.299 4.939 4.640 -0.000 0.000 0.224 22 D C 0.993 177.064 176.300 -0.382 0.000 1.202 22 D CA 0.019 53.751 54.000 -0.448 0.000 0.829 22 D CB 1.094 41.501 40.800 -0.656 0.000 1.023 22 D HN 0.292 nan 8.370 nan 0.000 0.499 23 G N -0.533 108.047 108.800 -0.367 0.000 2.887 23 G HA2 0.597 4.557 3.960 -0.000 0.000 0.277 23 G HA3 0.597 4.557 3.960 -0.000 0.000 0.277 23 G C -0.854 173.884 174.900 -0.269 0.000 1.346 23 G CA -0.545 44.320 45.100 -0.392 0.000 1.058 23 G HN 0.015 nan 8.290 nan 0.000 0.535 24 S N -1.569 113.969 115.700 -0.270 0.000 2.556 24 S HA 0.525 4.994 4.470 -0.000 0.000 0.280 24 S C -1.716 172.849 174.600 -0.058 0.000 1.141 24 S CA -0.653 57.480 58.200 -0.112 0.000 0.883 24 S CB 0.922 64.095 63.200 -0.045 0.000 1.103 24 S HN 0.537 nan 8.310 nan 0.000 0.453 25 I N 5.248 125.815 120.570 -0.004 0.000 2.447 25 I HA 0.556 4.726 4.170 -0.000 0.000 0.287 25 I C -1.238 174.912 176.117 0.055 0.000 1.023 25 I CA -0.700 60.569 61.300 -0.052 0.000 1.083 25 I CB 1.609 39.552 38.000 -0.095 0.000 1.245 25 I HN 0.758 nan 8.210 nan 0.000 0.434 26 Y N 4.583 124.836 120.300 -0.079 0.000 2.581 26 Y HA 0.905 5.455 4.550 -0.000 0.000 0.337 26 Y C -1.211 174.673 175.900 -0.025 0.000 1.108 26 Y CA -1.209 56.862 58.100 -0.048 0.000 1.033 26 Y CB 1.322 39.757 38.460 -0.041 0.000 1.318 26 Y HN 0.511 nan 8.280 nan 0.000 0.459 27 A N 3.154 126.035 122.820 0.102 0.000 2.401 27 A HA 0.911 5.231 4.320 -0.000 0.000 0.310 27 A C -1.221 176.444 177.584 0.135 0.000 1.075 27 A CA -1.060 51.003 52.037 0.043 0.000 0.746 27 A CB 1.941 20.932 19.000 -0.015 0.000 1.277 27 A HN 0.916 nan 8.150 nan 0.000 0.425 28 R N 1.202 121.779 120.500 0.127 0.000 2.673 28 R HA 0.611 4.950 4.340 -0.000 0.000 0.281 28 R C -2.053 174.313 176.300 0.111 0.000 0.991 28 R CA -0.734 55.448 56.100 0.137 0.000 0.896 28 R CB 1.570 31.987 30.300 0.195 0.000 1.201 28 R HN 0.679 nan 8.270 nan 0.000 0.457 29 L N 6.257 127.546 121.223 0.109 0.000 2.272 29 L HA 0.456 4.796 4.340 -0.000 0.000 0.284 29 L C -0.771 176.223 176.870 0.207 0.000 1.045 29 L CA -0.204 54.724 54.840 0.147 0.000 0.842 29 L CB 0.931 43.043 42.059 0.088 0.000 1.224 29 L HN 0.622 nan 8.230 nan 0.000 0.430 30 I N 7.089 127.795 120.570 0.226 0.000 2.315 30 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 30 I C -2.257 174.001 176.117 0.235 0.000 1.006 30 I CA -2.344 59.077 61.300 0.200 0.000 1.265 30 I CB 1.621 39.701 38.000 0.134 0.000 1.387 30 I HN 0.511 nan 8.210 nan 0.000 0.475 31 P HA 0.233 nan 4.420 nan 0.000 0.273 31 P C -1.299 175.937 177.300 -0.105 0.000 1.319 31 P CA -0.026 63.035 63.100 -0.066 0.000 0.885 31 P CB 0.089 31.767 31.700 -0.036 0.000 1.015 32 R N 5.453 125.889 120.500 -0.107 0.000 2.215 32 R HA 0.250 4.589 4.340 -0.000 0.000 0.337 32 R C -1.866 174.396 176.300 -0.064 0.000 1.010 32 R CA -1.634 54.449 56.100 -0.028 0.000 0.871 32 R CB 0.941 31.291 30.300 0.083 0.000 1.134 32 R HN 0.283 nan 8.270 nan 0.000 0.477 33 P HA -0.037 nan 4.420 nan 0.000 0.245 33 P C -0.347 176.944 177.300 -0.016 0.000 1.212 33 P CA 0.685 63.748 63.100 -0.062 0.000 0.774 33 P CB 0.208 31.873 31.700 -0.057 0.000 0.999 34 D N -3.835 116.571 120.400 0.010 0.000 2.369 34 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 34 D C 0.191 176.499 176.300 0.012 0.000 1.077 34 D CA -0.446 53.556 54.000 0.004 0.000 0.842 34 D CB -0.590 40.204 40.800 -0.010 0.000 0.947 34 D HN 0.118 nan 8.370 nan 0.000 0.509 35 Y N 1.670 121.938 120.300 -0.052 0.000 2.300 35 Y HA 0.146 4.696 4.550 -0.000 0.000 0.328 35 Y C 1.764 177.630 175.900 -0.056 0.000 1.270 35 Y CA -0.744 57.329 58.100 -0.045 0.000 1.352 35 Y CB 1.098 39.530 38.460 -0.047 0.000 1.286 35 Y HN -0.183 nan 8.280 nan 0.000 0.536 36 K N 0.617 121.154 120.400 0.229 0.000 1.969 36 K HA -0.144 4.176 4.320 -0.000 0.000 0.220 36 K C 0.895 177.574 176.600 0.132 0.000 1.040 36 K CA 2.126 58.492 56.287 0.131 0.000 0.981 36 K CB -0.438 32.096 32.500 0.057 0.000 0.746 36 K HN 0.643 nan 8.250 nan 0.000 0.444 37 D N -0.134 120.341 120.400 0.124 0.000 2.648 37 D HA 0.096 4.736 4.640 -0.000 0.000 0.261 37 D C 0.311 176.533 176.300 -0.130 0.000 1.261 37 D CA -0.044 53.936 54.000 -0.033 0.000 1.011 37 D CB 0.111 40.859 40.800 -0.087 0.000 1.092 37 D HN 0.207 nan 8.370 nan 0.000 0.417 38 I N 2.678 123.078 120.570 -0.284 0.000 2.849 38 I HA -0.071 4.099 4.170 -0.000 0.000 0.288 38 I C 0.435 176.257 176.117 -0.492 0.000 1.156 38 I CA 0.671 61.680 61.300 -0.484 0.000 1.394 38 I CB -0.564 36.959 38.000 -0.795 0.000 1.462 38 I HN 0.137 nan 8.210 nan 0.000 0.587 39 K N 6.150 126.420 120.400 -0.216 0.000 3.100 39 K HA 0.200 4.520 4.320 -0.000 0.000 0.256 39 K C -0.962 175.345 176.600 -0.488 0.000 1.146 39 K CA 0.107 56.241 56.287 -0.255 0.000 1.233 39 K CB -0.067 32.277 32.500 -0.261 0.000 1.226 39 K HN 0.384 nan 8.250 nan 0.000 0.442 40 Y N -0.402 119.783 120.300 -0.192 0.000 2.534 40 Y HA 0.233 4.782 4.550 -0.000 0.000 0.345 40 Y C -0.318 175.622 175.900 0.067 0.000 1.031 40 Y CA -1.119 56.978 58.100 -0.005 0.000 1.022 40 Y CB 1.921 40.444 38.460 0.105 0.000 1.292 40 Y HN -0.027 nan 8.280 nan 0.000 0.459 41 Q N 2.095 122.108 119.800 0.355 0.000 2.353 41 Q HA 0.611 4.951 4.340 -0.000 0.000 0.268 41 Q C -1.899 174.287 176.000 0.310 0.000 1.045 41 Q CA -0.824 55.187 55.803 0.347 0.000 0.811 41 Q CB 2.458 31.352 28.738 0.258 0.000 1.305 41 Q HN 0.647 nan 8.270 nan 0.000 0.447 42 V N 3.560 123.635 119.914 0.268 0.000 2.432 42 V HA 0.287 4.407 4.120 -0.000 0.000 0.275 42 V C -0.028 176.077 176.094 0.018 0.000 1.043 42 V CA -0.283 62.081 62.300 0.106 0.000 0.925 42 V CB 1.327 33.159 31.823 0.016 0.000 0.985 42 V HN 0.739 nan 8.190 nan 0.000 0.466 43 E N 4.763 124.993 120.200 0.049 0.000 2.171 43 E HA 0.642 4.991 4.350 -0.000 0.000 0.271 43 E C -1.533 175.079 176.600 0.020 0.000 0.916 43 E CA -0.630 55.804 56.400 0.057 0.000 0.774 43 E CB 1.407 31.183 29.700 0.128 0.000 1.128 43 E HN 0.599 nan 8.360 nan 0.000 0.403 44 L N 3.035 124.253 121.223 -0.009 0.000 2.362 44 L HA 0.859 5.198 4.340 -0.000 0.000 0.275 44 L C -0.579 176.205 176.870 -0.143 0.000 0.998 44 L CA -0.736 54.039 54.840 -0.107 0.000 0.820 44 L CB 1.910 43.907 42.059 -0.103 0.000 1.270 44 L HN 0.610 nan 8.230 nan 0.000 0.415 45 A N 3.292 125.848 122.820 -0.440 0.000 2.606 45 A HA 0.908 5.228 4.320 -0.000 0.000 0.293 45 A C -1.441 175.719 177.584 -0.706 0.000 1.082 45 A CA -0.474 51.210 52.037 -0.589 0.000 0.685 45 A CB 1.981 20.592 19.000 -0.648 0.000 1.284 45 A HN 0.700 nan 8.150 nan 0.000 0.408 46 I N -0.912 119.358 120.570 -0.501 0.000 2.534 46 I HA 0.809 4.978 4.170 -0.000 0.000 0.288 46 I C -0.330 175.559 176.117 -0.378 0.000 1.077 46 I CA -0.397 60.668 61.300 -0.391 0.000 1.051 46 I CB 2.260 40.071 38.000 -0.315 0.000 1.234 46 I HN 0.725 nan 8.210 nan 0.000 0.425 47 S N 4.531 120.064 115.700 -0.277 0.000 2.542 47 S HA 0.810 5.280 4.470 -0.000 0.000 0.293 47 S C -1.004 173.412 174.600 -0.307 0.000 1.089 47 S CA -0.597 57.466 58.200 -0.228 0.000 0.961 47 S CB 1.204 64.370 63.200 -0.057 0.000 1.062 47 S HN 0.480 nan 8.310 nan 0.000 0.483 48 F N 0.912 120.853 119.950 -0.015 0.000 2.458 48 F HA 0.707 5.233 4.527 -0.000 0.000 0.330 48 F C 0.057 175.912 175.800 0.092 0.000 1.082 48 F CA -0.972 57.073 58.000 0.075 0.000 0.995 48 F CB 1.453 40.616 39.000 0.271 0.000 1.170 48 F HN 0.482 nan 8.300 nan 0.000 0.478 49 I N 1.988 122.680 120.570 0.204 0.000 2.619 49 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 49 I C -1.030 175.181 176.117 0.156 0.000 1.100 49 I CA -0.742 60.646 61.300 0.147 0.000 1.043 49 I CB 2.308 40.336 38.000 0.046 0.000 1.239 49 I HN 0.471 nan 8.210 nan 0.000 0.420 50 Q N 3.486 123.396 119.800 0.184 0.000 2.545 50 Q HA 0.368 4.707 4.340 -0.000 0.000 0.273 50 Q C -1.083 175.019 176.000 0.171 0.000 0.975 50 Q CA -0.732 55.186 55.803 0.192 0.000 0.876 50 Q CB 2.104 31.012 28.738 0.283 0.000 1.472 50 Q HN 0.561 nan 8.270 nan 0.000 0.389 51 R N 1.795 122.377 120.500 0.137 0.000 2.640 51 R HA 0.005 4.345 4.340 -0.000 0.000 0.270 51 R C 0.963 177.350 176.300 0.146 0.000 1.024 51 R CA 0.870 57.039 56.100 0.116 0.000 1.085 51 R CB 0.554 30.908 30.300 0.089 0.000 0.963 51 R HN 0.786 nan 8.270 nan 0.000 0.426 52 K N 2.793 123.265 120.400 0.120 0.000 2.281 52 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 52 K C 0.701 177.387 176.600 0.143 0.000 1.046 52 K CA 1.911 58.272 56.287 0.123 0.000 0.938 52 K CB -0.031 32.499 32.500 0.050 0.000 0.737 52 K HN 0.684 nan 8.250 nan 0.000 0.458 53 D N 1.633 122.110 120.400 0.127 0.000 2.224 53 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 53 D C 0.782 177.196 176.300 0.189 0.000 0.965 53 D CA 0.891 54.969 54.000 0.129 0.000 0.852 53 D CB -0.083 40.775 40.800 0.096 0.000 0.947 53 D HN 0.324 nan 8.370 nan 0.000 0.494 54 K N -0.346 120.191 120.400 0.228 0.000 2.596 54 K HA 0.120 4.439 4.320 -0.000 0.000 0.211 54 K C 0.863 177.666 176.600 0.338 0.000 1.046 54 K CA -0.486 55.994 56.287 0.321 0.000 1.202 54 K CB -0.181 32.465 32.500 0.242 0.000 0.925 54 K HN 0.051 nan 8.250 nan 0.000 0.486 55 F N 2.669 122.692 119.950 0.122 0.000 2.171 55 F HA -0.060 4.467 4.527 -0.000 0.000 0.300 55 F C -1.133 174.670 175.800 0.006 0.000 1.090 55 F CA 0.790 58.830 58.000 0.067 0.000 1.293 55 F CB -0.324 38.692 39.000 0.027 0.000 1.013 55 F HN 0.037 nan 8.300 nan 0.000 0.486 56 P HA -0.180 nan 4.420 nan 0.000 0.221 56 P C 0.891 177.941 177.300 -0.416 0.000 1.145 56 P CA 1.649 64.573 63.100 -0.294 0.000 0.795 56 P CB -0.304 31.234 31.700 -0.269 0.000 0.775 57 Y N -0.893 119.283 120.300 -0.206 0.000 2.220 57 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 57 Y C 2.318 178.037 175.900 -0.302 0.000 1.129 57 Y CA 0.926 58.890 58.100 -0.226 0.000 1.161 57 Y CB -1.246 37.107 38.460 -0.179 0.000 0.997 57 Y HN -0.156 nan 8.280 nan 0.000 0.522 58 L N -0.305 120.812 121.223 -0.178 0.000 2.079 58 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 58 L C 2.504 179.079 176.870 -0.492 0.000 1.081 58 L CA 1.592 56.262 54.840 -0.284 0.000 0.752 58 L CB -0.584 41.333 42.059 -0.236 0.000 0.896 58 L HN 0.297 nan 8.230 nan 0.000 0.433 59 Q N -0.165 119.267 119.800 -0.614 0.000 2.119 59 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 59 Q C 1.634 177.456 176.000 -0.298 0.000 0.972 59 Q CA 1.270 56.761 55.803 -0.519 0.000 0.847 59 Q CB 0.155 28.579 28.738 -0.524 0.000 0.903 59 Q HN 0.413 nan 8.270 nan 0.000 0.433 60 D N -0.137 120.094 120.400 -0.282 0.000 2.350 60 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 60 D C 1.390 177.569 176.300 -0.201 0.000 0.968 60 D CA 0.782 54.654 54.000 -0.214 0.000 0.894 60 D CB 0.228 40.901 40.800 -0.212 0.000 0.909 60 D HN 0.382 nan 8.370 nan 0.000 0.520 61 I N -0.691 119.727 120.570 -0.254 0.000 3.081 61 I HA -0.148 4.022 4.170 -0.000 0.000 0.274 61 I C 2.057 178.023 176.117 -0.252 0.000 1.178 61 I CA 0.062 61.209 61.300 -0.255 0.000 1.460 61 I CB 0.004 37.787 38.000 -0.363 0.000 1.137 61 I HN -0.084 nan 8.210 nan 0.000 0.443 62 Y N 1.945 121.903 120.300 -0.569 0.000 2.352 62 Y HA -0.234 4.316 4.550 -0.000 0.000 0.292 62 Y C 1.899 177.644 175.900 -0.259 0.000 1.136 62 Y CA 1.550 59.286 58.100 -0.607 0.000 1.227 62 Y CB -0.086 37.842 38.460 -0.886 0.000 0.991 62 Y HN 0.149 nan 8.280 nan 0.000 0.545 63 D N 0.005 120.283 120.400 -0.203 0.000 2.137 63 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 63 D C 1.939 178.128 176.300 -0.186 0.000 0.970 63 D CA 1.751 55.631 54.000 -0.200 0.000 0.837 63 D CB -0.349 40.395 40.800 -0.094 0.000 0.981 63 D HN 0.724 nan 8.370 nan 0.000 0.475 64 Q N -0.033 119.680 119.800 -0.145 0.000 2.451 64 Q HA 0.099 4.439 4.340 -0.000 0.000 0.206 64 Q C 1.696 177.649 176.000 -0.078 0.000 0.947 64 Q CA 0.299 56.041 55.803 -0.101 0.000 0.937 64 Q CB 0.012 28.698 28.738 -0.086 0.000 1.025 64 Q HN 0.242 nan 8.270 nan 0.000 0.511 65 L N 0.451 121.616 121.223 -0.096 0.000 2.592 65 L HA 0.259 4.599 4.340 -0.000 0.000 0.227 65 L C 0.707 177.528 176.870 -0.081 0.000 1.127 65 L CA 0.463 55.278 54.840 -0.041 0.000 0.884 65 L CB 0.153 42.237 42.059 0.042 0.000 1.065 65 L HN 0.569 nan 8.230 nan 0.000 0.457 66 G N 0.570 109.279 108.800 -0.152 0.000 2.140 66 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.211 66 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.211 66 G C 0.437 175.180 174.900 -0.262 0.000 1.013 66 G CA 0.062 45.074 45.100 -0.147 0.000 0.705 66 G HN 0.356 nan 8.290 nan 0.000 0.508 67 K N -1.521 118.540 120.400 -0.565 0.000 3.071 67 K HA -0.218 4.102 4.320 -0.000 0.000 0.265 67 K C 0.590 176.816 176.600 -0.622 0.000 1.060 67 K CA 1.339 56.962 56.287 -1.105 0.000 0.767 67 K CB -0.778 31.395 32.500 -0.544 0.000 1.241 67 K HN 0.729 nan 8.250 nan 0.000 0.486 68 R N 0.546 120.825 120.500 -0.368 0.000 2.265 68 R HA 0.519 4.859 4.340 -0.000 0.000 0.319 68 R C 0.842 177.142 176.300 0.001 0.000 1.006 68 R CA 0.220 56.180 56.100 -0.233 0.000 0.880 68 R CB 1.592 31.721 30.300 -0.284 0.000 1.077 68 R HN 0.419 nan 8.270 nan 0.000 0.454 69 G N 1.067 109.867 108.800 -0.001 0.000 2.447 69 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.220 69 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.220 69 G C -0.849 174.283 174.900 0.387 0.000 1.261 69 G CA -0.473 44.719 45.100 0.154 0.000 1.000 69 G HN 0.677 nan 8.290 nan 0.000 0.515 70 T N -1.461 113.286 114.554 0.321 0.000 2.848 70 T HA 0.717 5.067 4.350 -0.000 0.000 0.285 70 T C -0.086 174.780 174.700 0.277 0.000 0.995 70 T CA -0.665 61.612 62.100 0.295 0.000 0.970 70 T CB 1.619 70.711 68.868 0.373 0.000 0.976 70 T HN 0.829 nan 8.240 nan 0.000 0.441 71 L N 2.782 124.062 121.223 0.095 0.000 2.357 71 L HA 0.701 5.041 4.340 -0.000 0.000 0.273 71 L C 0.534 177.527 176.870 0.205 0.000 1.080 71 L CA -0.823 54.088 54.840 0.118 0.000 0.803 71 L CB 1.295 43.288 42.059 -0.111 0.000 1.174 71 L HN 0.704 nan 8.230 nan 0.000 0.443 72 R N 2.121 122.802 120.500 0.301 0.000 2.508 72 R HA 0.338 4.678 4.340 -0.000 0.000 0.283 72 R C -1.704 174.692 176.300 0.161 0.000 1.120 72 R CA -0.838 55.371 56.100 0.182 0.000 0.958 72 R CB 1.335 31.735 30.300 0.166 0.000 1.215 72 R HN 0.555 nan 8.270 nan 0.000 0.427 73 K N 2.768 123.095 120.400 -0.122 0.000 2.235 73 K HA 0.331 4.651 4.320 -0.000 0.000 0.266 73 K C -1.031 175.499 176.600 -0.116 0.000 0.980 73 K CA -0.822 55.304 56.287 -0.268 0.000 0.849 73 K CB 1.459 33.426 32.500 -0.889 0.000 1.098 73 K HN 0.589 nan 8.250 nan 0.000 0.445 74 D N 2.480 122.865 120.400 -0.025 0.000 3.908 74 D HA -0.180 4.460 4.640 -0.000 0.000 0.237 74 D C 0.570 176.875 176.300 0.009 0.000 1.091 74 D CA 0.835 54.832 54.000 -0.005 0.000 1.147 74 D CB 0.084 40.865 40.800 -0.033 0.000 0.857 74 D HN 0.856 nan 8.370 nan 0.000 0.410 75 R N 2.607 123.130 120.500 0.038 0.000 2.237 75 R HA 0.135 4.475 4.340 -0.000 0.000 0.219 75 R C 1.754 178.072 176.300 0.031 0.000 1.080 75 R CA 0.999 57.127 56.100 0.046 0.000 0.995 75 R CB 0.139 30.477 30.300 0.063 0.000 0.875 75 R HN 0.658 nan 8.270 nan 0.000 0.462 76 G N 1.177 109.991 108.800 0.022 0.000 3.288 76 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.219 76 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.219 76 G C -0.327 174.582 174.900 0.015 0.000 0.944 76 G CA 0.114 45.223 45.100 0.016 0.000 0.854 76 G HN 0.446 nan 8.290 nan 0.000 0.632 77 D N -0.682 119.730 120.400 0.019 0.000 2.636 77 D HA 0.414 5.054 4.640 -0.000 0.000 0.270 77 D C 1.474 177.788 176.300 0.022 0.000 1.430 77 D CA 0.183 54.194 54.000 0.018 0.000 0.796 77 D CB -0.185 40.626 40.800 0.018 0.000 1.117 77 D HN 1.362 nan 8.370 nan 0.000 0.480 78 G N 0.479 109.292 108.800 0.022 0.000 2.176 78 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 78 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 78 G C -0.127 174.799 174.900 0.044 0.000 0.979 78 G CA 0.239 45.355 45.100 0.026 0.000 0.641 78 G HN 0.364 nan 8.290 nan 0.000 0.530 79 I N 1.293 121.892 120.570 0.049 0.000 2.377 79 I HA 0.724 4.894 4.170 -0.000 0.000 0.293 79 I C 0.719 176.893 176.117 0.096 0.000 0.987 79 I CA -0.950 60.393 61.300 0.072 0.000 1.185 79 I CB 1.051 39.087 38.000 0.060 0.000 1.341 79 I HN 0.311 nan 8.210 nan 0.000 0.455 80 A N 6.046 128.955 122.820 0.147 0.000 2.282 80 A HA 0.787 5.107 4.320 -0.000 0.000 0.319 80 A C -0.580 177.142 177.584 0.230 0.000 1.121 80 A CA -0.378 51.788 52.037 0.215 0.000 0.836 80 A CB 0.943 20.164 19.000 0.367 0.000 1.146 80 A HN 0.791 nan 8.150 nan 0.000 0.494 81 D N -1.381 119.174 120.400 0.259 0.000 2.583 81 D HA 0.395 5.034 4.640 -0.000 0.000 0.248 81 D C -1.715 174.776 176.300 0.318 0.000 1.209 81 D CA -0.320 53.830 54.000 0.250 0.000 0.848 81 D CB 1.207 42.105 40.800 0.163 0.000 1.431 81 D HN 0.455 nan 8.370 nan 0.000 0.436 82 Y N 0.533 120.926 120.300 0.154 0.000 2.445 82 Y HA 0.470 5.020 4.550 -0.000 0.000 0.332 82 Y C -1.446 174.492 175.900 0.063 0.000 1.037 82 Y CA -0.521 57.649 58.100 0.118 0.000 1.296 82 Y CB 1.267 39.806 38.460 0.131 0.000 1.099 82 Y HN 0.375 nan 8.280 nan 0.000 0.496 83 T N 7.074 121.450 114.554 -0.296 0.000 2.867 83 T HA 0.645 4.994 4.350 -0.000 0.000 0.282 83 T C -0.317 173.830 174.700 -0.921 0.000 1.000 83 T CA -0.464 61.220 62.100 -0.694 0.000 1.042 83 T CB 1.150 69.496 68.868 -0.870 0.000 0.973 83 T HN 0.504 nan 8.240 nan 0.000 0.465 84 I N 2.401 122.440 120.570 -0.884 0.000 2.448 84 I HA 0.354 4.524 4.170 -0.000 0.000 0.281 84 I C -0.397 175.448 176.117 -0.453 0.000 1.027 84 I CA -0.842 60.116 61.300 -0.571 0.000 1.111 84 I CB 1.165 38.940 38.000 -0.376 0.000 1.236 84 I HN 0.412 nan 8.210 nan 0.000 0.452 85 W N 4.033 125.339 121.300 0.009 0.000 2.390 85 W HA 0.673 5.333 4.660 -0.000 0.000 0.362 85 W C 0.714 177.284 176.519 0.086 0.000 1.206 85 W CA -0.247 57.109 57.345 0.019 0.000 1.355 85 W CB 1.535 31.019 29.460 0.040 0.000 1.278 85 W HN 0.681 nan 8.180 nan 0.000 0.653 86 G N 0.271 109.230 108.800 0.264 0.000 2.721 86 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 86 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 86 G C 0.445 175.384 174.900 0.065 0.000 1.236 86 G CA -0.190 44.997 45.100 0.145 0.000 0.786 86 G HN 0.651 nan 8.290 nan 0.000 0.616 87 S N -0.100 115.598 115.700 -0.002 0.000 2.446 87 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 87 S C 2.327 176.916 174.600 -0.017 0.000 1.016 87 S CA 1.871 60.063 58.200 -0.014 0.000 0.943 87 S CB -0.314 62.867 63.200 -0.032 0.000 0.786 87 S HN 1.215 nan 8.310 nan 0.000 0.508 88 T N 2.515 117.031 114.554 -0.063 0.000 2.597 88 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 88 T C 1.661 176.280 174.700 -0.136 0.000 1.053 88 T CA 2.046 64.059 62.100 -0.145 0.000 1.165 88 T CB -0.717 67.977 68.868 -0.291 0.000 0.863 88 T HN 0.559 nan 8.240 nan 0.000 0.427 89 H N 0.435 119.527 119.070 0.037 0.000 2.333 89 H HA 0.129 4.685 4.556 -0.000 0.000 0.302 89 H C 2.338 177.675 175.328 0.016 0.000 1.075 89 H CA 0.888 56.955 56.048 0.032 0.000 1.348 89 H CB -0.658 29.129 29.762 0.042 0.000 1.393 89 H HN 0.177 nan 8.280 nan 0.000 0.509 90 L N 1.403 122.702 121.223 0.127 0.000 2.261 90 L HA -0.137 4.203 4.340 -0.000 0.000 0.216 90 L C 2.441 179.332 176.870 0.035 0.000 1.114 90 L CA 1.429 56.300 54.840 0.052 0.000 0.777 90 L CB -0.643 41.419 42.059 0.006 0.000 0.910 90 L HN 0.277 nan 8.230 nan 0.000 0.440 91 S N -2.049 113.670 115.700 0.032 0.000 2.527 91 S HA 0.069 4.539 4.470 -0.000 0.000 0.222 91 S C 1.750 176.368 174.600 0.030 0.000 0.985 91 S CA 0.462 58.675 58.200 0.022 0.000 0.921 91 S CB -0.276 62.932 63.200 0.013 0.000 0.772 91 S HN 0.443 nan 8.310 nan 0.000 0.529 92 I N 0.047 120.645 120.570 0.047 0.000 3.526 92 I HA 0.229 4.399 4.170 -0.000 0.000 0.294 92 I C 1.915 178.069 176.117 0.061 0.000 1.229 92 I CA 0.361 61.693 61.300 0.052 0.000 1.408 92 I CB -0.011 38.027 38.000 0.063 0.000 1.127 92 I HN 0.218 nan 8.210 nan 0.000 0.439 93 I N 0.537 121.149 120.570 0.070 0.000 2.429 93 I HA -0.135 4.035 4.170 -0.000 0.000 0.247 93 I C 2.344 178.503 176.117 0.070 0.000 1.099 93 I CA 0.939 62.285 61.300 0.076 0.000 1.422 93 I CB -0.027 38.023 38.000 0.085 0.000 1.112 93 I HN 0.098 nan 8.210 nan 0.000 0.430 94 L N 0.984 122.236 121.223 0.048 0.000 2.017 94 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 94 L C -0.365 176.529 176.870 0.040 0.000 1.073 94 L CA 1.705 56.567 54.840 0.036 0.000 0.745 94 L CB -1.913 40.151 42.059 0.009 0.000 0.894 94 L HN 0.159 nan 8.230 nan 0.000 0.432 95 P HA -0.172 nan 4.420 nan 0.000 0.217 95 P C 0.821 178.145 177.300 0.040 0.000 1.148 95 P CA 1.390 64.505 63.100 0.024 0.000 0.828 95 P CB -0.030 31.682 31.700 0.020 0.000 0.783 96 D N -1.411 119.030 120.400 0.069 0.000 2.234 96 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 96 D C 1.847 178.252 176.300 0.175 0.000 0.962 96 D CA 0.899 54.965 54.000 0.111 0.000 0.855 96 D CB -0.131 40.734 40.800 0.109 0.000 0.951 96 D HN 0.241 nan 8.370 nan 0.000 0.500 97 L N -0.094 121.216 121.223 0.146 0.000 2.408 97 L HA 0.015 4.355 4.340 -0.000 0.000 0.215 97 L C 2.362 179.318 176.870 0.143 0.000 1.081 97 L CA 0.089 55.042 54.840 0.189 0.000 0.840 97 L CB 0.104 42.250 42.059 0.144 0.000 1.002 97 L HN -0.158 nan 8.230 nan 0.000 0.468 98 V N 1.114 121.064 119.914 0.059 0.000 2.324 98 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 98 V C -0.221 175.845 176.094 -0.047 0.000 1.060 98 V CA 2.030 64.335 62.300 0.008 0.000 1.042 98 V CB -1.693 30.123 31.823 -0.011 0.000 0.650 98 V HN 0.363 nan 8.190 nan 0.000 0.450 99 P HA -0.148 nan 4.420 nan 0.000 0.221 99 P C 0.995 178.042 177.300 -0.421 0.000 1.145 99 P CA 1.735 64.629 63.100 -0.343 0.000 0.795 99 P CB -0.091 31.270 31.700 -0.566 0.000 0.775 100 Y N -1.538 118.775 120.300 0.020 0.000 2.498 100 Y HA 0.224 4.774 4.550 -0.000 0.000 0.259 100 Y C 1.579 177.489 175.900 0.015 0.000 1.086 100 Y CA -0.578 57.536 58.100 0.023 0.000 1.287 100 Y CB -0.442 38.040 38.460 0.037 0.000 1.146 100 Y HN -0.238 nan 8.280 nan 0.000 0.523 101 L N 1.474 122.779 121.223 0.136 0.000 2.514 101 L HA -0.021 4.319 4.340 -0.000 0.000 0.280 101 L C 0.944 177.837 176.870 0.037 0.000 1.223 101 L CA 0.681 55.565 54.840 0.073 0.000 0.864 101 L CB 0.748 42.831 42.059 0.041 0.000 1.118 101 L HN 0.305 nan 8.230 nan 0.000 0.494 102 R N 2.529 123.043 120.500 0.024 0.000 2.580 102 R HA 0.241 4.581 4.340 -0.000 0.000 0.169 102 R C 1.784 178.081 176.300 -0.005 0.000 1.399 102 R CA -0.055 56.050 56.100 0.010 0.000 1.206 102 R CB -0.131 30.178 30.300 0.015 0.000 1.215 102 R HN 0.494 nan 8.270 nan 0.000 0.486 103 I N 1.598 122.161 120.570 -0.012 0.000 2.394 103 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 103 I C 0.997 177.098 176.117 -0.027 0.000 1.136 103 I CA 1.482 62.769 61.300 -0.022 0.000 1.425 103 I CB -0.022 37.959 38.000 -0.031 0.000 1.079 103 I HN 0.104 nan 8.210 nan 0.000 0.425 104 K N 0.386 120.768 120.400 -0.030 0.000 2.618 104 K HA 0.112 4.432 4.320 -0.000 0.000 0.207 104 K C 1.340 177.923 176.600 -0.028 0.000 1.058 104 K CA -0.131 56.135 56.287 -0.036 0.000 1.086 104 K CB 0.577 33.044 32.500 -0.055 0.000 0.827 104 K HN 0.081 nan 8.250 nan 0.000 0.481 105 K N 1.880 122.269 120.400 -0.018 0.000 2.097 105 K HA -0.094 4.225 4.320 -0.000 0.000 0.205 105 K C 1.382 177.973 176.600 -0.016 0.000 1.050 105 K CA 1.352 57.631 56.287 -0.014 0.000 0.938 105 K CB 0.269 32.762 32.500 -0.011 0.000 0.718 105 K HN 0.022 nan 8.250 nan 0.000 0.442 106 K N 0.326 120.716 120.400 -0.017 0.000 2.026 106 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 106 K C 2.316 178.906 176.600 -0.017 0.000 1.048 106 K CA 1.792 58.070 56.287 -0.015 0.000 0.929 106 K CB -0.064 32.426 32.500 -0.017 0.000 0.713 106 K HN 0.107 nan 8.250 nan 0.000 0.439 107 Q N 0.325 120.111 119.800 -0.023 0.000 2.061 107 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 107 Q C 2.017 177.998 176.000 -0.031 0.000 0.984 107 Q CA 2.022 57.809 55.803 -0.028 0.000 0.846 107 Q CB -0.399 28.320 28.738 -0.032 0.000 0.902 107 Q HN 0.371 nan 8.270 nan 0.000 0.421 108 A N 0.434 123.235 122.820 -0.032 0.000 1.933 108 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 108 A C 1.761 179.336 177.584 -0.015 0.000 1.175 108 A CA 1.816 53.835 52.037 -0.031 0.000 0.628 108 A CB -0.752 18.233 19.000 -0.026 0.000 0.814 108 A HN 0.495 nan 8.150 nan 0.000 0.444 109 N N -0.991 117.706 118.700 -0.006 0.000 2.142 109 N HA -0.125 4.614 4.740 -0.000 0.000 0.186 109 N C 1.896 177.431 175.510 0.041 0.000 1.023 109 N CA 0.862 53.919 53.050 0.011 0.000 0.852 109 N CB -0.074 38.419 38.487 0.010 0.000 0.998 109 N HN 0.270 nan 8.380 nan 0.000 0.424 110 R N 0.855 121.371 120.500 0.027 0.000 2.096 110 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 110 R C 1.937 178.255 176.300 0.030 0.000 1.127 110 R CA 0.719 56.836 56.100 0.029 0.000 0.968 110 R CB -0.788 29.499 30.300 -0.021 0.000 0.861 110 R HN 0.333 nan 8.270 nan 0.000 0.440 111 I N 0.801 121.371 120.570 -0.001 0.000 2.179 111 I HA -0.218 3.951 4.170 -0.000 0.000 0.242 111 I C 2.220 178.343 176.117 0.011 0.000 1.088 111 I CA 0.958 62.247 61.300 -0.017 0.000 1.357 111 I CB -0.927 37.042 38.000 -0.052 0.000 1.051 111 I HN 0.048 nan 8.210 nan 0.000 0.409 112 L N -0.083 121.151 121.223 0.019 0.000 2.191 112 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 112 L C 2.555 179.455 176.870 0.051 0.000 1.103 112 L CA 1.640 56.492 54.840 0.020 0.000 0.769 112 L CB -1.148 40.911 42.059 0.000 0.000 0.908 112 L HN 0.326 nan 8.230 nan 0.000 0.438 113 H N -1.138 117.921 119.070 -0.019 0.000 2.343 113 H HA -0.052 4.504 4.556 -0.000 0.000 0.303 113 H C 2.324 177.649 175.328 -0.005 0.000 1.068 113 H CA 1.291 57.331 56.048 -0.014 0.000 1.359 113 H CB 0.200 29.948 29.762 -0.023 0.000 1.402 113 H HN 0.215 nan 8.280 nan 0.000 0.515 114 I N 0.566 121.229 120.570 0.155 0.000 2.264 114 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 114 I C 1.942 178.120 176.117 0.103 0.000 1.111 114 I CA 1.092 62.440 61.300 0.081 0.000 1.382 114 I CB -0.142 37.858 38.000 0.000 0.000 1.060 114 I HN 0.360 nan 8.210 nan 0.000 0.418 115 I N 0.678 121.290 120.570 0.070 0.000 2.361 115 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 115 I C 1.999 178.179 176.117 0.105 0.000 1.133 115 I CA 1.148 62.488 61.300 0.066 0.000 1.413 115 I CB -0.517 37.500 38.000 0.027 0.000 1.073 115 I HN 0.308 nan 8.210 nan 0.000 0.424 116 N N 0.603 119.358 118.700 0.092 0.000 2.376 116 N HA 0.050 4.790 4.740 -0.000 0.000 0.177 116 N C 1.652 177.223 175.510 0.102 0.000 1.024 116 N CA 0.974 54.068 53.050 0.073 0.000 0.893 116 N CB 0.167 38.661 38.487 0.011 0.000 0.980 116 N HN 0.348 nan 8.380 nan 0.000 0.439 117 L N -0.657 120.653 121.223 0.144 0.000 2.640 117 L HA 0.117 4.457 4.340 -0.000 0.000 0.230 117 L C 1.617 178.564 176.870 0.129 0.000 1.123 117 L CA -0.067 54.850 54.840 0.128 0.000 0.900 117 L CB -0.072 42.070 42.059 0.137 0.000 1.146 117 L HN 0.033 nan 8.230 nan 0.000 0.484 118 Y N 2.196 122.521 120.300 0.043 0.000 2.220 118 Y HA -0.043 4.506 4.550 -0.000 0.000 0.291 118 Y C -0.534 175.415 175.900 0.081 0.000 1.129 118 Y CA 1.099 59.230 58.100 0.052 0.000 1.161 118 Y CB -0.988 37.501 38.460 0.048 0.000 0.997 118 Y HN 0.106 nan 8.280 nan 0.000 0.522 119 P HA -0.167 nan 4.420 nan 0.000 0.218 119 P C 0.897 178.162 177.300 -0.058 0.000 1.148 119 P CA 1.704 64.804 63.100 -0.000 0.000 0.822 119 P CB 0.019 31.757 31.700 0.063 0.000 0.784 120 Q N -1.987 117.795 119.800 -0.030 0.000 2.280 120 Q HA 0.310 4.650 4.340 -0.000 0.000 0.201 120 Q C 1.249 177.240 176.000 -0.014 0.000 0.890 120 Q CA 0.215 56.010 55.803 -0.013 0.000 0.947 120 Q CB 0.322 29.069 28.738 0.015 0.000 1.081 120 Q HN 0.197 nan 8.270 nan 0.000 0.502 121 A N -0.621 122.163 122.820 -0.061 0.000 2.390 121 A HA 0.077 4.397 4.320 -0.000 0.000 0.225 121 A C 1.719 179.332 177.584 0.049 0.000 1.232 121 A CA -0.068 51.987 52.037 0.030 0.000 0.964 121 A CB 0.338 19.371 19.000 0.055 0.000 1.064 121 A HN 0.156 nan 8.150 nan 0.000 0.525 122 Q N -0.017 119.671 119.800 -0.187 0.000 2.077 122 Q HA -0.156 4.183 4.340 -0.000 0.000 0.206 122 Q C 0.320 176.291 176.000 -0.050 0.000 0.989 122 Q CA 1.557 57.258 55.803 -0.170 0.000 0.853 122 Q CB -0.135 28.489 28.738 -0.189 0.000 0.907 122 Q HN 0.267 nan 8.270 nan 0.000 0.418 123 K N 0.764 121.147 120.400 -0.027 0.000 3.122 123 K HA 0.221 4.541 4.320 -0.000 0.000 0.193 123 K C -1.225 175.353 176.600 -0.037 0.000 1.141 123 K CA -0.138 56.132 56.287 -0.028 0.000 0.975 123 K CB 0.576 33.083 32.500 0.012 0.000 1.173 123 K HN 0.001 nan 8.250 nan 0.000 0.546 124 N N 0.395 119.077 118.700 -0.030 0.000 2.699 124 N HA 0.174 4.914 4.740 -0.000 0.000 0.271 124 N C -2.586 172.950 175.510 0.043 0.000 1.216 124 N CA -1.466 51.582 53.050 -0.002 0.000 0.844 124 N CB 1.743 40.247 38.487 0.028 0.000 1.462 124 N HN -0.105 nan 8.380 nan 0.000 0.555 125 P HA -0.104 nan 4.420 nan 0.000 0.215 125 P C 1.421 178.881 177.300 0.265 0.000 1.153 125 P CA 1.069 64.151 63.100 -0.029 0.000 0.853 125 P CB 0.461 31.982 31.700 -0.299 0.000 0.788 126 S N -0.719 115.080 115.700 0.164 0.000 2.356 126 S HA -0.146 4.323 4.470 -0.000 0.000 0.223 126 S C 1.744 176.458 174.600 0.191 0.000 1.032 126 S CA 1.350 59.658 58.200 0.179 0.000 1.005 126 S CB -0.637 62.627 63.200 0.108 0.000 0.867 126 S HN 0.070 nan 8.310 nan 0.000 0.449 127 K N -0.573 119.924 120.400 0.161 0.000 2.288 127 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 127 K C 1.668 178.371 176.600 0.171 0.000 1.048 127 K CA 0.991 57.359 56.287 0.135 0.000 0.956 127 K CB -0.217 32.340 32.500 0.095 0.000 0.746 127 K HN 0.469 nan 8.250 nan 0.000 0.461 128 F N 1.248 121.260 119.950 0.104 0.000 2.293 128 F HA -0.003 4.524 4.527 -0.000 0.000 0.297 128 F C 1.655 177.534 175.800 0.132 0.000 1.089 128 F CA 0.685 58.757 58.000 0.121 0.000 1.377 128 F CB 0.142 39.237 39.000 0.158 0.000 1.051 128 F HN -0.134 nan 8.300 nan 0.000 0.511 129 L N -0.150 121.288 121.223 0.357 0.000 2.056 129 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 129 L C 2.074 179.083 176.870 0.232 0.000 1.078 129 L CA 1.377 56.364 54.840 0.245 0.000 0.749 129 L CB -0.696 41.495 42.059 0.219 0.000 0.901 129 L HN 0.052 nan 8.230 nan 0.000 0.433 130 D N -0.026 120.461 120.400 0.144 0.000 2.178 130 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 130 D C 2.187 178.437 176.300 -0.083 0.000 0.980 130 D CA 1.119 55.123 54.000 0.007 0.000 0.842 130 D CB 0.032 40.836 40.800 0.007 0.000 0.948 130 D HN 0.296 nan 8.370 nan 0.000 0.472 131 L N 0.517 121.680 121.223 -0.100 0.000 2.056 131 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 131 L C 2.314 179.057 176.870 -0.211 0.000 1.078 131 L CA 0.833 55.565 54.840 -0.182 0.000 0.749 131 L CB -0.050 41.853 42.059 -0.258 0.000 0.901 131 L HN -0.159 nan 8.230 nan 0.000 0.433 132 V N 0.177 119.958 119.914 -0.223 0.000 2.407 132 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 132 V C 2.539 178.587 176.094 -0.078 0.000 1.055 132 V CA 2.077 64.286 62.300 -0.152 0.000 1.049 132 V CB -0.586 31.175 31.823 -0.103 0.000 0.662 132 V HN 0.464 nan 8.190 nan 0.000 0.455 133 K N 0.000 120.351 120.400 -0.082 0.000 2.152 133 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 133 K C 1.878 178.375 176.600 -0.173 0.000 1.048 133 K CA 1.655 57.822 56.287 -0.199 0.000 0.933 133 K CB -0.225 32.022 32.500 -0.422 0.000 0.721 133 K HN 0.492 nan 8.250 nan 0.000 0.447 134 I N -0.167 120.301 120.570 -0.170 0.000 2.500 134 I HA -0.188 3.981 4.170 -0.000 0.000 0.252 134 I C 1.863 177.915 176.117 -0.109 0.000 1.142 134 I CA 0.496 61.699 61.300 -0.160 0.000 1.451 134 I CB -0.015 37.864 38.000 -0.203 0.000 1.093 134 I HN -0.055 nan 8.210 nan 0.000 0.430 135 V N 0.733 120.589 119.914 -0.096 0.000 2.515 135 V HA -0.234 3.885 4.120 -0.000 0.000 0.250 135 V C 2.013 178.083 176.094 -0.041 0.000 1.058 135 V CA 1.682 63.946 62.300 -0.061 0.000 1.064 135 V CB -0.629 31.160 31.823 -0.058 0.000 0.675 135 V HN 0.384 nan 8.190 nan 0.000 0.461 136 D N 0.028 120.398 120.400 -0.051 0.000 2.117 136 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 136 D C 1.948 178.222 176.300 -0.044 0.000 0.982 136 D CA 1.545 55.522 54.000 -0.038 0.000 0.828 136 D CB -0.249 40.528 40.800 -0.038 0.000 0.967 136 D HN 0.428 nan 8.370 nan 0.000 0.464 137 D N 0.093 120.453 120.400 -0.066 0.000 2.149 137 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 137 D C 2.011 178.285 176.300 -0.043 0.000 0.990 137 D CA 0.481 54.443 54.000 -0.062 0.000 0.839 137 D CB 0.118 40.868 40.800 -0.084 0.000 0.948 137 D HN -0.030 nan 8.370 nan 0.000 0.460 138 V N 0.230 120.121 119.914 -0.038 0.000 2.427 138 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 138 V C 2.433 178.526 176.094 -0.001 0.000 1.051 138 V CA 1.623 63.910 62.300 -0.021 0.000 1.048 138 V CB -0.473 31.338 31.823 -0.019 0.000 0.666 138 V HN 0.284 nan 8.190 nan 0.000 0.456 139 Q N -0.075 119.727 119.800 0.002 0.000 2.123 139 Q HA -0.161 4.179 4.340 -0.000 0.000 0.199 139 Q C 2.077 178.075 176.000 -0.004 0.000 0.966 139 Q CA 1.624 57.433 55.803 0.010 0.000 0.845 139 Q CB -0.276 28.469 28.738 0.012 0.000 0.907 139 Q HN 0.737 nan 8.270 nan 0.000 0.439 140 N N 0.601 119.293 118.700 -0.014 0.000 2.120 140 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 140 N C 1.688 177.186 175.510 -0.019 0.000 1.024 140 N CA 0.683 53.722 53.050 -0.019 0.000 0.852 140 N CB -0.058 38.413 38.487 -0.026 0.000 1.003 140 N HN 0.130 nan 8.380 nan 0.000 0.424 141 L N 0.781 121.993 121.223 -0.020 0.000 2.265 141 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 141 L C 0.625 177.484 176.870 -0.018 0.000 1.117 141 L CA 0.736 55.564 54.840 -0.020 0.000 0.782 141 L CB -0.214 41.833 42.059 -0.021 0.000 0.914 141 L HN 0.208 nan 8.230 nan 0.000 0.441 142 N N -0.084 118.608 118.700 -0.014 0.000 2.295 142 N HA 0.112 4.852 4.740 -0.000 0.000 0.221 142 N C -0.291 175.206 175.510 -0.020 0.000 1.129 142 N CA 0.265 53.306 53.050 -0.016 0.000 0.836 142 N CB 0.311 38.795 38.487 -0.006 0.000 1.040 142 N HN 0.329 nan 8.380 nan 0.000 0.494 143 K N -0.244 120.145 120.400 -0.019 0.000 2.331 143 K HA 0.487 4.807 4.320 -0.000 0.000 0.238 143 K C 0.177 176.766 176.600 -0.019 0.000 1.058 143 K CA -0.751 55.524 56.287 -0.019 0.000 0.871 143 K CB 2.228 34.718 32.500 -0.017 0.000 1.292 143 K HN -0.126 nan 8.250 nan 0.000 0.470 144 R N -0.406 120.083 120.500 -0.018 0.000 2.527 144 R HA 0.342 4.682 4.340 -0.000 0.000 0.243 144 R C 0.833 177.124 176.300 -0.016 0.000 1.206 144 R CA -0.157 55.933 56.100 -0.017 0.000 1.134 144 R CB 0.484 30.774 30.300 -0.016 0.000 1.347 144 R HN 0.742 nan 8.270 nan 0.000 0.580 145 A N 0.576 123.388 122.820 -0.014 0.000 2.072 145 A HA -0.100 4.219 4.320 -0.000 0.000 0.216 145 A C 1.274 178.850 177.584 -0.012 0.000 1.156 145 A CA 1.448 53.477 52.037 -0.014 0.000 0.701 145 A CB -0.481 18.511 19.000 -0.013 0.000 0.816 145 A HN 0.863 nan 8.150 nan 0.000 0.458 146 D N -0.105 120.288 120.400 -0.011 0.000 2.277 146 D HA -0.031 4.609 4.640 -0.000 0.000 0.208 146 D C 0.606 176.900 176.300 -0.010 0.000 0.962 146 D CA 0.412 54.406 54.000 -0.010 0.000 0.865 146 D CB -0.213 40.581 40.800 -0.010 0.000 0.939 146 D HN 0.512 nan 8.370 nan 0.000 0.510 147 E N 0.444 120.637 120.200 -0.011 0.000 2.366 147 E HA 0.233 4.583 4.350 -0.000 0.000 0.266 147 E C -0.334 176.260 176.600 -0.010 0.000 1.051 147 E CA -0.883 55.511 56.400 -0.011 0.000 0.884 147 E CB 0.906 30.598 29.700 -0.012 0.000 1.006 147 E HN 0.169 nan 8.360 nan 0.000 0.417 148 L N 1.260 122.478 121.223 -0.008 0.000 2.513 148 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 148 L C 0.381 177.246 176.870 -0.008 0.000 1.187 148 L CA 0.241 55.077 54.840 -0.007 0.000 0.895 148 L CB -0.573 41.483 42.059 -0.006 0.000 1.147 148 L HN 0.236 nan 8.230 nan 0.000 0.483 149 K N 1.615 122.010 120.400 -0.009 0.000 2.230 149 K HA 0.239 4.558 4.320 -0.000 0.000 0.253 149 K C 0.317 176.913 176.600 -0.007 0.000 1.008 149 K CA -0.374 55.907 56.287 -0.010 0.000 0.910 149 K CB 0.414 32.906 32.500 -0.013 0.000 0.994 149 K HN 0.778 nan 8.250 nan 0.000 0.495 150 S N 0.331 116.027 115.700 -0.008 0.000 2.585 150 S HA 0.033 4.503 4.470 -0.000 0.000 0.273 150 S C 0.629 175.228 174.600 -0.001 0.000 1.339 150 S CA -0.242 57.955 58.200 -0.004 0.000 1.028 150 S CB 1.085 64.283 63.200 -0.004 0.000 0.906 150 S HN 0.644 nan 8.310 nan 0.000 0.528 151 T N 1.822 116.376 114.554 0.000 0.000 3.533 151 T HA 0.205 4.555 4.350 -0.000 0.000 0.275 151 T C 0.812 175.507 174.700 -0.009 0.000 1.000 151 T CA -0.518 61.585 62.100 0.004 0.000 1.015 151 T CB -0.606 68.261 68.868 -0.001 0.000 1.153 151 T HN 0.426 nan 8.240 nan 0.000 0.504 152 N N 0.611 119.305 118.700 -0.010 0.000 2.106 152 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 152 N C 1.381 176.846 175.510 -0.075 0.000 1.029 152 N CA 1.317 54.338 53.050 -0.048 0.000 0.848 152 N CB -0.265 38.196 38.487 -0.043 0.000 1.007 152 N HN 0.600 nan 8.380 nan 0.000 0.423 153 Y N 2.176 122.392 120.300 -0.141 0.000 2.165 153 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 153 Y C 1.552 177.360 175.900 -0.154 0.000 1.155 153 Y CA 1.686 59.691 58.100 -0.159 0.000 1.164 153 Y CB -0.231 38.157 38.460 -0.120 0.000 0.978 153 Y HN -0.017 nan 8.280 nan 0.000 0.513 154 D N -0.564 119.790 120.400 -0.077 0.000 2.183 154 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 154 D C 2.137 178.326 176.300 -0.185 0.000 0.969 154 D CA 1.118 55.035 54.000 -0.138 0.000 0.842 154 D CB -0.143 40.650 40.800 -0.011 0.000 0.957 154 D HN 0.357 nan 8.370 nan 0.000 0.484 155 R N -0.280 120.123 120.500 -0.161 0.000 2.153 155 R HA 0.141 4.481 4.340 -0.000 0.000 0.218 155 R C 2.093 178.256 176.300 -0.229 0.000 1.072 155 R CA 0.363 56.375 56.100 -0.146 0.000 0.990 155 R CB 0.008 30.253 30.300 -0.093 0.000 0.889 155 R HN 0.211 nan 8.270 nan 0.000 0.452 156 L N 0.163 121.159 121.223 -0.379 0.000 2.270 156 L HA -0.067 4.272 4.340 -0.000 0.000 0.210 156 L C 2.109 178.545 176.870 -0.723 0.000 1.104 156 L CA 0.239 54.705 54.840 -0.624 0.000 0.804 156 L CB -0.112 41.460 42.059 -0.812 0.000 0.937 156 L HN 0.155 nan 8.230 nan 0.000 0.450 157 L N -0.268 120.591 121.223 -0.607 0.000 2.131 157 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 157 L C 2.470 179.209 176.870 -0.218 0.000 1.092 157 L CA 1.734 56.290 54.840 -0.474 0.000 0.759 157 L CB -0.372 41.345 42.059 -0.570 0.000 0.903 157 L HN 0.166 nan 8.230 nan 0.000 0.435 158 E N -0.515 119.576 120.200 -0.181 0.000 2.112 158 E HA -0.200 4.149 4.350 -0.000 0.000 0.190 158 E C 1.968 178.559 176.600 -0.016 0.000 0.979 158 E CA 1.010 57.364 56.400 -0.077 0.000 0.814 158 E CB -0.036 29.623 29.700 -0.068 0.000 0.762 158 E HN 0.671 nan 8.360 nan 0.000 0.460 159 E N 0.041 120.230 120.200 -0.018 0.000 2.028 159 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 159 E C 1.800 178.538 176.600 0.229 0.000 0.988 159 E CA 0.614 57.070 56.400 0.093 0.000 0.799 159 E CB -0.068 29.701 29.700 0.115 0.000 0.755 159 E HN 0.034 nan 8.360 nan 0.000 0.447 160 F N 1.194 121.120 119.950 -0.041 0.000 2.120 160 F HA -0.215 4.311 4.527 -0.000 0.000 0.300 160 F C 2.295 178.075 175.800 -0.034 0.000 1.095 160 F CA 1.018 58.994 58.000 -0.040 0.000 1.249 160 F CB -0.902 38.064 39.000 -0.057 0.000 0.995 160 F HN 0.121 nan 8.300 nan 0.000 0.480 161 L N -0.712 120.606 121.223 0.158 0.000 2.093 161 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 161 L C 2.405 179.306 176.870 0.052 0.000 1.085 161 L CA 1.261 56.145 54.840 0.073 0.000 0.755 161 L CB -0.537 41.544 42.059 0.036 0.000 0.904 161 L HN 0.024 nan 8.230 nan 0.000 0.435 162 K N 0.117 120.551 120.400 0.057 0.000 2.148 162 K HA -0.084 4.235 4.320 -0.000 0.000 0.204 162 K C 1.827 178.449 176.600 0.037 0.000 1.050 162 K CA 1.214 57.525 56.287 0.040 0.000 0.942 162 K CB -0.000 32.524 32.500 0.040 0.000 0.724 162 K HN 0.267 nan 8.250 nan 0.000 0.446 163 A N -0.784 122.065 122.820 0.049 0.000 2.238 163 A HA 0.280 4.600 4.320 -0.000 0.000 0.210 163 A C 1.296 178.879 177.584 -0.001 0.000 1.179 163 A CA 0.609 52.660 52.037 0.024 0.000 0.827 163 A CB -0.167 18.852 19.000 0.031 0.000 0.856 163 A HN 0.414 nan 8.150 nan 0.000 0.488 164 G N -0.458 108.346 108.800 0.007 0.000 2.143 164 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 164 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 164 G C 0.837 175.717 174.900 -0.034 0.000 0.991 164 G CA 0.912 46.007 45.100 -0.007 0.000 0.689 164 G HN 0.428 nan 8.290 nan 0.000 0.522 165 K N -0.734 119.627 120.400 -0.064 0.000 2.211 165 K HA 0.371 4.690 4.320 -0.000 0.000 0.203 165 K C 1.292 177.834 176.600 -0.097 0.000 1.050 165 K CA 1.382 57.575 56.287 -0.156 0.000 0.945 165 K CB 0.280 32.544 32.500 -0.393 0.000 0.732 165 K HN 0.630 nan 8.250 nan 0.000 0.451 166 I N 0.000 120.562 120.570 -0.013 0.000 2.984 166 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 166 I CA 0.000 61.315 61.300 0.026 0.000 1.566 166 I CB 0.000 38.048 38.000 0.079 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494