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 1jkd_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAAV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.581 176.600 -0.032 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 1 K CB 0.000 32.370 32.500 -0.217 0.000 1.064 2 V N 4.882 124.769 119.914 -0.045 0.000 2.311 2 V HA 0.389 4.512 4.120 0.004 0.000 0.275 2 V C -0.227 175.883 176.094 0.026 0.000 1.022 2 V CA -0.596 61.735 62.300 0.053 0.000 0.830 2 V CB 0.153 32.005 31.823 0.050 0.000 1.012 2 V HN 0.561 nan 8.190 nan 0.000 0.452 3 F N 2.599 122.559 119.950 0.016 0.000 2.506 3 F HA 0.204 4.734 4.527 0.004 0.000 0.351 3 F C 1.205 176.980 175.800 -0.041 0.000 1.136 3 F CA 0.237 58.210 58.000 -0.045 0.000 1.298 3 F CB 0.544 39.466 39.000 -0.130 0.000 1.145 3 F HN 0.469 nan 8.300 nan 0.000 0.593 4 E N 2.153 122.414 120.200 0.103 0.000 2.313 4 E HA 0.155 4.507 4.350 0.004 0.000 0.272 4 E C 1.026 177.598 176.600 -0.048 0.000 1.038 4 E CA -0.574 55.857 56.400 0.052 0.000 0.863 4 E CB 1.223 30.938 29.700 0.025 0.000 1.060 4 E HN 0.556 nan 8.360 nan 0.000 0.402 5 R N 1.716 122.166 120.500 -0.082 0.000 2.143 5 R HA -0.255 4.088 4.340 0.004 0.000 0.239 5 R C 1.785 177.996 176.300 -0.148 0.000 1.126 5 R CA 2.469 58.443 56.100 -0.209 0.000 0.927 5 R CB -0.470 29.852 30.300 0.038 0.000 0.860 5 R HN 0.665 nan 8.270 nan 0.000 0.433 6 c N 0.347 118.923 118.600 -0.041 0.000 2.435 6 c HA -0.016 4.557 4.570 0.004 0.000 0.279 6 c C 2.539 176.621 174.090 -0.013 0.000 1.321 6 c CA 0.636 56.955 56.329 -0.017 0.000 1.752 6 c CB -0.824 41.690 42.510 0.007 0.000 1.959 6 c HN 0.659 nan 8.230 nan 0.000 0.500 7 E N 0.755 120.960 120.200 0.009 0.000 2.051 7 E HA -0.238 4.114 4.350 0.004 0.000 0.192 7 E C 2.064 178.721 176.600 0.095 0.000 0.991 7 E CA 1.161 57.603 56.400 0.070 0.000 0.799 7 E CB -0.185 29.576 29.700 0.103 0.000 0.748 7 E HN 0.498 nan 8.360 nan 0.000 0.449 8 L N 0.992 122.220 121.223 0.008 0.000 2.056 8 L HA -0.053 4.290 4.340 0.004 0.000 0.207 8 L C 2.302 179.043 176.870 -0.215 0.000 1.078 8 L CA 2.163 56.836 54.840 -0.279 0.000 0.749 8 L CB -0.859 40.860 42.059 -0.567 0.000 0.901 8 L HN 0.174 nan 8.230 nan 0.000 0.433 9 A N -0.226 122.512 122.820 -0.136 0.000 1.883 9 A HA -0.250 4.073 4.320 0.004 0.000 0.217 9 A C 2.444 180.005 177.584 -0.039 0.000 1.186 9 A CA 2.045 54.046 52.037 -0.059 0.000 0.624 9 A CB -0.577 18.416 19.000 -0.010 0.000 0.822 9 A HN 0.525 nan 8.150 nan 0.000 0.444 10 R N -1.197 119.288 120.500 -0.025 0.000 2.092 10 R HA -0.062 4.281 4.340 0.004 0.000 0.231 10 R C 2.278 178.563 176.300 -0.024 0.000 1.119 10 R CA 1.646 57.739 56.100 -0.011 0.000 0.970 10 R CB -0.663 29.641 30.300 0.005 0.000 0.864 10 R HN 0.550 nan 8.270 nan 0.000 0.440 11 T N 1.777 116.310 114.554 -0.035 0.000 2.708 11 T HA -0.092 4.260 4.350 0.004 0.000 0.266 11 T C 1.899 176.538 174.700 -0.102 0.000 1.037 11 T CA 1.038 63.109 62.100 -0.049 0.000 1.146 11 T CB -0.156 68.689 68.868 -0.038 0.000 0.865 11 T HN 0.126 nan 8.240 nan 0.000 0.435 12 L N 0.574 121.712 121.223 -0.142 0.000 2.083 12 L HA -0.111 4.232 4.340 0.004 0.000 0.209 12 L C 2.682 179.480 176.870 -0.120 0.000 1.083 12 L CA 1.343 56.086 54.840 -0.161 0.000 0.752 12 L CB -0.446 41.525 42.059 -0.148 0.000 0.899 12 L HN 0.236 nan 8.230 nan 0.000 0.433 13 K N 0.322 120.684 120.400 -0.064 0.000 2.026 13 K HA -0.178 4.145 4.320 0.004 0.000 0.208 13 K C 2.295 178.873 176.600 -0.037 0.000 1.048 13 K CA 1.277 57.546 56.287 -0.031 0.000 0.929 13 K CB -0.001 32.497 32.500 -0.003 0.000 0.713 13 K HN 0.118 nan 8.250 nan 0.000 0.439 14 R N 0.221 120.698 120.500 -0.038 0.000 2.127 14 R HA -0.071 4.272 4.340 0.004 0.000 0.238 14 R C 1.813 178.084 176.300 -0.048 0.000 1.134 14 R CA 1.116 57.197 56.100 -0.032 0.000 0.975 14 R CB -0.184 30.101 30.300 -0.024 0.000 0.865 14 R HN 0.257 nan 8.270 nan 0.000 0.447 15 L N -0.050 121.125 121.223 -0.080 0.000 2.645 15 L HA 0.151 4.494 4.340 0.004 0.000 0.235 15 L C 0.862 177.653 176.870 -0.131 0.000 1.150 15 L CA 0.219 54.993 54.840 -0.110 0.000 0.911 15 L CB 0.148 42.120 42.059 -0.146 0.000 1.077 15 L HN 0.382 nan 8.230 nan 0.000 0.438 16 G N -0.288 108.460 108.800 -0.087 0.000 2.198 16 G HA2 -0.286 3.677 3.960 0.004 0.000 0.257 16 G HA3 -0.286 3.677 3.960 0.004 0.000 0.257 16 G C 0.785 175.649 174.900 -0.060 0.000 1.042 16 G CA 0.233 45.305 45.100 -0.047 0.000 0.791 16 G HN 0.179 nan 8.290 nan 0.000 0.502 17 M N -0.171 119.344 119.600 -0.141 0.000 2.476 17 M HA 0.131 4.613 4.480 0.004 0.000 0.262 17 M C 0.924 177.277 176.300 0.090 0.000 1.111 17 M CA 0.248 55.410 55.300 -0.231 0.000 1.127 17 M CB -0.431 31.791 32.600 -0.630 0.000 1.376 17 M HN 0.279 nan 8.290 nan 0.000 0.465 18 D N 1.162 121.624 120.400 0.104 0.000 2.363 18 D HA 0.292 4.935 4.640 0.004 0.000 0.263 18 D C 1.180 177.592 176.300 0.187 0.000 1.258 18 D CA 1.401 55.506 54.000 0.175 0.000 0.907 18 D CB 0.138 41.003 40.800 0.109 0.000 1.107 18 D HN 0.568 nan 8.370 nan 0.000 0.495 19 G N 3.586 112.524 108.800 0.229 0.000 2.159 19 G HA2 -0.337 3.626 3.960 0.004 0.000 0.256 19 G HA3 -0.337 3.626 3.960 0.004 0.000 0.256 19 G C 0.274 175.266 174.900 0.153 0.000 0.977 19 G CA 0.140 45.329 45.100 0.148 0.000 0.652 19 G HN 0.604 nan 8.290 nan 0.000 0.531 20 Y N 2.346 122.754 120.300 0.180 0.000 2.745 20 Y HA 0.323 4.876 4.550 0.005 0.000 0.335 20 Y C 1.588 177.561 175.900 0.121 0.000 1.212 20 Y CA 0.708 58.898 58.100 0.150 0.000 1.535 20 Y CB 0.217 38.780 38.460 0.172 0.000 1.220 20 Y HN 0.360 nan 8.280 nan 0.000 0.531 21 R N 4.169 124.380 120.500 -0.482 0.000 3.641 21 R HA -0.219 4.123 4.340 0.004 0.000 0.286 21 R C 0.963 177.169 176.300 -0.157 0.000 1.153 21 R CA 0.983 56.883 56.100 -0.332 0.000 0.775 21 R CB -1.939 28.177 30.300 -0.307 0.000 1.215 21 R HN 1.390 nan 8.270 nan 0.000 0.474 22 G N -0.283 108.457 108.800 -0.101 0.000 2.148 22 G HA2 -0.310 3.652 3.960 0.004 0.000 0.254 22 G HA3 -0.310 3.652 3.960 0.004 0.000 0.254 22 G C 0.207 175.066 174.900 -0.069 0.000 0.981 22 G CA 0.358 45.418 45.100 -0.068 0.000 0.670 22 G HN 0.417 nan 8.290 nan 0.000 0.528 23 I N 2.549 123.088 120.570 -0.052 0.000 2.307 23 I HA 0.372 4.545 4.170 0.004 0.000 0.289 23 I C 1.194 177.312 176.117 0.001 0.000 1.021 23 I CA -0.321 60.875 61.300 -0.172 0.000 1.224 23 I CB 1.368 39.044 38.000 -0.541 0.000 1.376 23 I HN 0.314 nan 8.210 nan 0.000 0.470 24 S N 5.253 120.960 115.700 0.012 0.000 2.580 24 S HA 0.061 4.534 4.470 0.004 0.000 0.266 24 S C 0.997 175.737 174.600 0.233 0.000 1.354 24 S CA -0.575 57.697 58.200 0.121 0.000 1.008 24 S CB 1.066 64.327 63.200 0.102 0.000 0.898 24 S HN 0.590 nan 8.310 nan 0.000 0.555 25 L N 1.906 123.294 121.223 0.275 0.000 2.046 25 L HA 0.017 4.360 4.340 0.004 0.000 0.208 25 L C 2.721 179.765 176.870 0.290 0.000 1.077 25 L CA 2.294 57.330 54.840 0.326 0.000 0.747 25 L CB -1.536 40.641 42.059 0.197 0.000 0.896 25 L HN 0.972 nan 8.230 nan 0.000 0.432 26 A N -0.731 122.225 122.820 0.227 0.000 1.940 26 A HA -0.244 4.079 4.320 0.004 0.000 0.219 26 A C 2.146 179.869 177.584 0.232 0.000 1.176 26 A CA 1.984 54.171 52.037 0.249 0.000 0.631 26 A CB -0.720 18.422 19.000 0.238 0.000 0.814 26 A HN 0.593 nan 8.150 nan 0.000 0.446 27 N N -1.205 117.605 118.700 0.183 0.000 2.188 27 N HA -0.163 4.579 4.740 0.004 0.000 0.184 27 N C 1.620 177.198 175.510 0.114 0.000 1.018 27 N CA 1.361 54.514 53.050 0.171 0.000 0.858 27 N CB -0.372 38.147 38.487 0.052 0.000 0.989 27 N HN 0.779 nan 8.380 nan 0.000 0.426 28 W N 1.070 122.430 121.300 0.100 0.000 2.381 28 W HA 0.017 4.679 4.660 0.004 0.000 0.301 28 W C 2.411 179.027 176.519 0.161 0.000 1.205 28 W CA 0.126 57.521 57.345 0.084 0.000 1.285 28 W CB -0.118 29.368 29.460 0.044 0.000 1.133 28 W HN -0.006 nan 8.180 nan 0.000 0.521 29 M N -0.742 119.062 119.600 0.340 0.000 2.086 29 M HA -0.205 4.277 4.480 0.004 0.000 0.261 29 M C 2.232 178.545 176.300 0.021 0.000 1.067 29 M CA 1.274 56.703 55.300 0.215 0.000 1.116 29 M CB -1.980 30.744 32.600 0.206 0.000 1.348 29 M HN 0.193 nan 8.290 nan 0.000 0.407 30 c N 0.637 119.101 118.600 -0.228 0.000 2.413 30 c HA -0.171 4.402 4.570 0.004 0.000 0.276 30 c C 2.837 176.963 174.090 0.059 0.000 1.248 30 c CA 0.965 56.987 56.329 -0.512 0.000 1.742 30 c CB -1.270 41.050 42.510 -0.316 0.000 2.017 30 c HN 0.532 nan 8.230 nan 0.000 0.481 31 L N 2.007 123.382 121.223 0.254 0.000 1.994 31 L HA 0.073 4.416 4.340 0.004 0.000 0.208 31 L C 2.681 179.750 176.870 0.332 0.000 1.071 31 L CA 2.675 57.731 54.840 0.359 0.000 0.745 31 L CB -1.043 41.229 42.059 0.354 0.000 0.892 31 L HN 0.330 nan 8.230 nan 0.000 0.431 32 A N -0.577 122.471 122.820 0.380 0.000 1.940 32 A HA -0.279 4.043 4.320 0.004 0.000 0.219 32 A C 2.468 180.058 177.584 0.009 0.000 1.176 32 A CA 2.091 54.270 52.037 0.236 0.000 0.631 32 A CB -0.700 18.414 19.000 0.189 0.000 0.814 32 A HN 0.538 nan 8.150 nan 0.000 0.446 33 K N -1.367 118.937 120.400 -0.159 0.000 2.026 33 K HA -0.198 4.125 4.320 0.004 0.000 0.208 33 K C 1.743 177.922 176.600 -0.701 0.000 1.048 33 K CA 1.799 57.628 56.287 -0.763 0.000 0.929 33 K CB -0.289 31.686 32.500 -0.876 0.000 0.713 33 K HN 0.677 nan 8.250 nan 0.000 0.439 34 W N 1.267 122.513 121.300 -0.090 0.000 2.678 34 W HA 0.019 4.680 4.660 0.002 0.000 0.256 34 W C 2.105 178.622 176.519 -0.003 0.000 1.280 34 W CA -0.196 57.125 57.345 -0.040 0.000 1.345 34 W CB 0.299 29.747 29.460 -0.020 0.000 1.118 34 W HN 0.124 nan 8.180 nan 0.000 0.629 35 E N -0.253 120.037 120.200 0.150 0.000 2.060 35 E HA -0.091 4.261 4.350 0.004 0.000 0.189 35 E C 1.969 178.604 176.600 0.059 0.000 0.974 35 E CA 1.792 58.277 56.400 0.142 0.000 0.808 35 E CB -0.402 29.414 29.700 0.194 0.000 0.768 35 E HN 0.304 nan 8.360 nan 0.000 0.453 36 S N -2.295 113.395 115.700 -0.017 0.000 2.728 36 S HA 0.323 4.795 4.470 0.004 0.000 0.257 36 S C 1.306 175.838 174.600 -0.113 0.000 1.060 36 S CA 0.510 58.685 58.200 -0.041 0.000 1.126 36 S CB 1.143 64.332 63.200 -0.018 0.000 1.099 36 S HN 0.254 nan 8.310 nan 0.000 0.617 37 G N 1.247 109.884 108.800 -0.271 0.000 2.160 37 G HA2 -0.280 3.683 3.960 0.004 0.000 0.244 37 G HA3 -0.280 3.683 3.960 0.004 0.000 0.244 37 G C 0.229 174.959 174.900 -0.283 0.000 1.022 37 G CA 0.004 44.862 45.100 -0.404 0.000 0.741 37 G HN 0.905 nan 8.290 nan 0.000 0.508 38 Y N -2.681 117.574 120.300 -0.075 0.000 4.032 38 Y HA -0.174 4.379 4.550 0.006 0.000 0.230 38 Y C 0.689 176.611 175.900 0.038 0.000 1.202 38 Y CA 0.373 58.451 58.100 -0.037 0.000 1.878 38 Y CB -2.249 36.224 38.460 0.022 0.000 1.586 38 Y HN 0.672 nan 8.280 nan 0.000 0.673 39 N N 0.695 119.460 118.700 0.109 0.000 2.476 39 N HA 0.309 5.052 4.740 0.004 0.000 0.257 39 N C 0.984 176.536 175.510 0.070 0.000 0.970 39 N CA 0.326 53.430 53.050 0.090 0.000 0.938 39 N CB 1.185 39.695 38.487 0.039 0.000 1.144 39 N HN 0.230 nan 8.380 nan 0.000 0.500 40 T N 0.953 115.567 114.554 0.101 0.000 2.962 40 T HA -0.002 4.351 4.350 0.004 0.000 0.270 40 T C 1.167 175.910 174.700 0.071 0.000 1.088 40 T CA 0.799 62.947 62.100 0.080 0.000 1.127 40 T CB 0.066 69.004 68.868 0.116 0.000 0.883 40 T HN 0.281 nan 8.240 nan 0.000 0.493 41 R N 1.573 122.110 120.500 0.062 0.000 2.310 41 R HA 0.501 4.844 4.340 0.004 0.000 0.202 41 R C 1.098 177.434 176.300 0.060 0.000 0.933 41 R CA 0.075 56.212 56.100 0.062 0.000 1.054 41 R CB -1.039 29.287 30.300 0.043 0.000 0.985 41 R HN 0.573 nan 8.270 nan 0.000 0.489 42 A N 1.802 124.652 122.820 0.049 0.000 2.511 42 A HA 0.286 4.609 4.320 0.004 0.000 0.242 42 A C 0.383 177.981 177.584 0.023 0.000 1.069 42 A CA 0.433 52.489 52.037 0.032 0.000 0.763 42 A CB 0.019 19.034 19.000 0.025 0.000 1.001 42 A HN 0.332 nan 8.150 nan 0.000 0.498 43 T N -0.262 114.281 114.554 -0.020 0.000 2.916 43 T HA 0.609 4.962 4.350 0.004 0.000 0.305 43 T C -1.004 173.649 174.700 -0.079 0.000 1.119 43 T CA -0.887 61.140 62.100 -0.120 0.000 1.008 43 T CB 1.575 70.339 68.868 -0.172 0.000 1.129 43 T HN 0.707 nan 8.240 nan 0.000 0.480 44 N N 0.813 119.452 118.700 -0.102 0.000 2.500 44 N HA 0.379 5.121 4.740 0.004 0.000 0.291 44 N C -2.006 173.511 175.510 0.012 0.000 1.092 44 N CA -0.648 52.391 53.050 -0.019 0.000 0.890 44 N CB 1.270 39.756 38.487 -0.002 0.000 1.466 44 N HN 0.747 nan 8.380 nan 0.000 0.507 45 Y N 3.145 123.400 120.300 -0.075 0.000 2.316 45 Y HA 0.432 4.984 4.550 0.003 0.000 0.331 45 Y C -0.480 175.406 175.900 -0.024 0.000 1.083 45 Y CA -0.610 57.456 58.100 -0.057 0.000 1.206 45 Y CB 0.655 39.090 38.460 -0.040 0.000 1.195 45 Y HN 0.475 nan 8.280 nan 0.000 0.497 46 N N 6.024 124.354 118.700 -0.616 0.000 2.678 46 N HA 0.240 4.983 4.740 0.004 0.000 0.231 46 N C 0.593 175.617 175.510 -0.809 0.000 1.038 46 N CA 0.329 53.088 53.050 -0.485 0.000 0.932 46 N CB 1.558 39.898 38.487 -0.245 0.000 1.176 46 N HN 0.866 nan 8.380 nan 0.000 0.511 47 A N 2.056 124.478 122.820 -0.664 0.000 1.948 47 A HA -0.125 4.198 4.320 0.004 0.000 0.220 47 A C 2.103 179.551 177.584 -0.225 0.000 1.177 47 A CA 2.050 53.826 52.037 -0.434 0.000 0.636 47 A CB -0.717 18.234 19.000 -0.082 0.000 0.815 47 A HN 0.589 nan 8.150 nan 0.000 0.449 48 G N 0.342 109.038 108.800 -0.173 0.000 2.418 48 G HA2 -0.212 3.750 3.960 0.004 0.000 0.217 48 G HA3 -0.212 3.750 3.960 0.004 0.000 0.217 48 G C 0.982 175.831 174.900 -0.085 0.000 1.158 48 G CA 1.458 46.501 45.100 -0.095 0.000 0.771 48 G HN 0.725 nan 8.290 nan 0.000 0.545 49 D N -1.900 118.428 120.400 -0.120 0.000 2.469 49 D HA 0.093 4.735 4.640 0.004 0.000 0.215 49 D C 1.066 177.316 176.300 -0.083 0.000 1.154 49 D CA -0.585 53.367 54.000 -0.081 0.000 0.832 49 D CB -0.225 40.541 40.800 -0.057 0.000 1.008 49 D HN 0.284 nan 8.370 nan 0.000 0.506 50 R N -0.363 120.059 120.500 -0.130 0.000 3.875 50 R HA -0.147 4.196 4.340 0.004 0.000 0.321 50 R C -0.192 176.142 176.300 0.057 0.000 1.196 50 R CA 1.013 57.114 56.100 0.001 0.000 0.868 50 R CB -2.778 27.569 30.300 0.078 0.000 1.333 50 R HN 0.514 nan 8.270 nan 0.000 0.522 51 S N -1.176 114.486 115.700 -0.064 0.000 2.704 51 S HA 0.771 5.244 4.470 0.004 0.000 0.305 51 S C 0.012 174.645 174.600 0.055 0.000 1.107 51 S CA -0.575 57.640 58.200 0.026 0.000 0.993 51 S CB 2.895 66.083 63.200 -0.020 0.000 1.110 51 S HN 0.087 nan 8.310 nan 0.000 0.534 52 T N 1.506 116.129 114.554 0.115 0.000 2.912 52 T HA 0.478 4.831 4.350 0.004 0.000 0.299 52 T C -1.810 172.846 174.700 -0.073 0.000 1.052 52 T CA -0.737 61.362 62.100 -0.002 0.000 0.996 52 T CB 1.419 70.228 68.868 -0.099 0.000 1.070 52 T HN 0.634 nan 8.240 nan 0.000 0.465 53 D N 1.813 122.130 120.400 -0.138 0.000 2.198 53 D HA 0.378 5.021 4.640 0.004 0.000 0.245 53 D C -0.864 175.328 176.300 -0.180 0.000 1.079 53 D CA 0.003 53.995 54.000 -0.014 0.000 0.854 53 D CB 1.190 42.020 40.800 0.049 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.456 54 Y N 0.272 120.650 120.300 0.131 0.000 2.409 54 Y HA 0.482 5.036 4.550 0.006 0.000 0.343 54 Y C 1.169 177.125 175.900 0.093 0.000 0.973 54 Y CA -0.316 57.846 58.100 0.104 0.000 1.064 54 Y CB 2.136 40.656 38.460 0.100 0.000 1.207 54 Y HN 0.651 nan 8.280 nan 0.000 0.452 55 G N 2.014 110.945 108.800 0.219 0.000 2.698 55 G HA2 -0.316 3.646 3.960 0.004 0.000 0.233 55 G HA3 -0.316 3.646 3.960 0.004 0.000 0.233 55 G C 0.721 175.645 174.900 0.040 0.000 1.352 55 G CA 0.008 45.181 45.100 0.121 0.000 0.879 55 G HN 0.891 nan 8.290 nan 0.000 0.567 56 I N -1.105 119.419 120.570 -0.076 0.000 2.315 56 I HA -0.077 4.096 4.170 0.004 0.000 0.251 56 I C 1.973 177.904 176.117 -0.311 0.000 1.125 56 I CA 1.980 63.130 61.300 -0.250 0.000 1.392 56 I CB -0.144 37.583 38.000 -0.455 0.000 1.065 56 I HN 0.383 nan 8.210 nan 0.000 0.424 57 F N 0.573 120.564 119.950 0.067 0.000 2.695 57 F HA 0.225 4.755 4.527 0.005 0.000 0.303 57 F C 0.735 176.589 175.800 0.091 0.000 1.091 57 F CA -0.501 57.545 58.000 0.076 0.000 1.300 57 F CB -0.193 38.836 39.000 0.048 0.000 1.071 57 F HN 0.001 nan 8.300 nan 0.000 0.578 58 Q N 0.956 120.894 119.800 0.230 0.000 2.443 58 Q HA -0.219 4.123 4.340 0.004 0.000 0.337 58 Q C -0.211 175.930 176.000 0.235 0.000 1.401 58 Q CA 0.571 56.491 55.803 0.195 0.000 0.943 58 Q CB -1.854 26.977 28.738 0.155 0.000 1.177 58 Q HN 0.443 nan 8.270 nan 0.000 0.394 59 I N 1.079 121.814 120.570 0.275 0.000 2.529 59 I HA 0.059 4.232 4.170 0.004 0.000 0.284 59 I C 1.289 177.649 176.117 0.405 0.000 1.082 59 I CA 0.046 61.526 61.300 0.300 0.000 1.406 59 I CB 0.578 38.718 38.000 0.234 0.000 1.405 59 I HN 0.178 nan 8.210 nan 0.000 0.548 60 N N 3.465 122.471 118.700 0.510 0.000 2.529 60 N HA 0.024 4.766 4.740 0.004 0.000 0.278 60 N C 0.899 176.640 175.510 0.385 0.000 1.146 60 N CA -0.089 53.225 53.050 0.439 0.000 0.980 60 N CB 1.301 40.062 38.487 0.457 0.000 1.124 60 N HN 0.699 nan 8.380 nan 0.000 0.458 61 S N 3.050 118.922 115.700 0.288 0.000 2.561 61 S HA -0.069 4.404 4.470 0.004 0.000 0.225 61 S C 1.670 176.254 174.600 -0.026 0.000 0.977 61 S CA 0.280 58.595 58.200 0.191 0.000 0.926 61 S CB 0.068 63.442 63.200 0.289 0.000 0.769 61 S HN 0.709 nan 8.310 nan 0.000 0.533 62 R N 0.259 120.640 120.500 -0.199 0.000 2.075 62 R HA 0.042 4.385 4.340 0.004 0.000 0.226 62 R C 1.272 177.125 176.300 -0.746 0.000 1.114 62 R CA 1.390 57.154 56.100 -0.560 0.000 0.972 62 R CB -0.202 29.534 30.300 -0.939 0.000 0.869 62 R HN 0.580 nan 8.270 nan 0.000 0.437 63 Y N -2.929 117.155 120.300 -0.359 0.000 2.535 63 Y HA 0.202 4.755 4.550 0.004 0.000 0.266 63 Y C 1.232 176.631 175.900 -0.836 0.000 1.088 63 Y CA -0.298 57.345 58.100 -0.761 0.000 1.285 63 Y CB 0.002 37.694 38.460 -1.281 0.000 1.166 63 Y HN 0.045 nan 8.280 nan 0.000 0.525 64 W N -0.389 120.997 121.300 0.143 0.000 2.850 64 W HA 0.263 4.925 4.660 0.004 0.000 0.260 64 W C 0.480 176.999 176.519 0.000 0.000 1.129 64 W CA -0.028 57.358 57.345 0.069 0.000 1.587 64 W CB -0.149 29.375 29.460 0.106 0.000 1.041 64 W HN -0.064 nan 8.180 nan 0.000 0.614 65 c N 0.365 119.095 118.600 0.216 0.000 2.667 65 c HA 0.698 5.271 4.570 0.004 0.000 0.323 65 c C -0.402 173.693 174.090 0.008 0.000 1.214 65 c CA -1.222 55.154 56.329 0.079 0.000 1.721 65 c CB 0.833 43.372 42.510 0.047 0.000 2.275 65 c HN 0.241 nan 8.230 nan 0.000 0.491 66 N N 0.978 119.659 118.700 -0.032 0.000 2.419 66 N HA 0.445 5.188 4.740 0.004 0.000 0.277 66 N C 0.082 175.557 175.510 -0.058 0.000 1.006 66 N CA -0.090 52.938 53.050 -0.037 0.000 0.923 66 N CB 1.083 39.553 38.487 -0.029 0.000 1.140 66 N HN 0.872 nan 8.380 nan 0.000 0.488 67 D N 2.104 122.487 120.400 -0.027 0.000 2.469 67 D HA 0.198 4.841 4.640 0.004 0.000 0.213 67 D C 1.131 177.438 176.300 0.012 0.000 1.135 67 D CA 0.258 54.248 54.000 -0.018 0.000 0.834 67 D CB -0.320 40.508 40.800 0.048 0.000 1.009 67 D HN 0.694 nan 8.370 nan 0.000 0.507 68 G N 1.943 110.746 108.800 0.005 0.000 2.257 68 G HA2 -0.416 3.547 3.960 0.004 0.000 0.267 68 G HA3 -0.416 3.547 3.960 0.004 0.000 0.267 68 G C 0.915 175.824 174.900 0.015 0.000 0.984 68 G CA 0.898 46.002 45.100 0.006 0.000 0.626 68 G HN 0.638 nan 8.290 nan 0.000 0.540 69 K N -0.436 119.983 120.400 0.032 0.000 2.413 69 K HA 0.384 4.706 4.320 0.004 0.000 0.204 69 K C 0.001 176.632 176.600 0.050 0.000 1.041 69 K CA 0.249 56.559 56.287 0.038 0.000 1.082 69 K CB 0.591 33.116 32.500 0.042 0.000 0.871 69 K HN 0.174 nan 8.250 nan 0.000 0.535 70 T N 3.924 118.501 114.554 0.039 0.000 2.744 70 T HA 0.317 4.670 4.350 0.004 0.000 0.291 70 T C -2.636 172.051 174.700 -0.021 0.000 0.957 70 T CA -1.561 60.553 62.100 0.023 0.000 1.002 70 T CB 1.474 70.352 68.868 0.016 0.000 0.919 70 T HN 0.025 nan 8.240 nan 0.000 0.468 71 P HA 0.298 nan 4.420 nan 0.000 0.271 71 P C 0.997 178.249 177.300 -0.079 0.000 1.216 71 P CA 0.378 63.455 63.100 -0.039 0.000 0.771 71 P CB 0.394 32.078 31.700 -0.026 0.000 0.864 72 G N 1.975 110.731 108.800 -0.075 0.000 2.179 72 G HA2 -0.187 3.776 3.960 0.004 0.000 0.257 72 G HA3 -0.187 3.776 3.960 0.004 0.000 0.257 72 G C 0.480 175.291 174.900 -0.149 0.000 1.010 72 G CA -0.037 45.003 45.100 -0.099 0.000 0.736 72 G HN 0.857 nan 8.290 nan 0.000 0.513 73 A N -0.824 121.915 122.820 -0.135 0.000 2.540 73 A HA 0.564 4.886 4.320 0.004 0.000 0.239 73 A C 1.486 178.982 177.584 -0.146 0.000 1.061 73 A CA 0.822 52.763 52.037 -0.160 0.000 0.758 73 A CB 0.642 19.583 19.000 -0.098 0.000 0.991 73 A HN 1.067 nan 8.150 nan 0.000 0.502 74 V N 1.869 121.670 119.914 -0.189 0.000 2.922 74 V HA 0.024 4.146 4.120 0.004 0.000 0.242 74 V C 1.113 177.110 176.094 -0.162 0.000 1.094 74 V CA 0.865 63.069 62.300 -0.160 0.000 1.106 74 V CB -1.231 30.475 31.823 -0.194 0.000 0.799 74 V HN 1.057 nan 8.190 nan 0.000 0.474 75 N N 0.186 118.782 118.700 -0.172 0.000 2.738 75 N HA -0.241 4.502 4.740 0.004 0.000 0.249 75 N C 0.790 176.077 175.510 -0.371 0.000 1.047 75 N CA 0.806 53.745 53.050 -0.186 0.000 0.707 75 N CB -0.990 37.410 38.487 -0.144 0.000 0.937 75 N HN 0.542 nan 8.380 nan 0.000 0.545 76 A N -0.759 121.930 122.820 -0.218 0.000 1.978 76 A HA -0.143 4.179 4.320 0.004 0.000 0.220 76 A C 2.395 179.929 177.584 -0.083 0.000 1.170 76 A CA 1.603 53.555 52.037 -0.141 0.000 0.636 76 A CB -0.546 18.490 19.000 0.059 0.000 0.810 76 A HN 0.683 nan 8.150 nan 0.000 0.448 77 c N -2.122 116.517 118.600 0.065 0.000 2.539 77 c HA 0.196 4.768 4.570 0.004 0.000 0.268 77 c C 0.719 174.869 174.090 0.100 0.000 1.395 77 c CA 0.272 56.675 56.329 0.123 0.000 1.757 77 c CB -1.848 40.759 42.510 0.162 0.000 1.851 77 c HN 0.804 nan 8.230 nan 0.000 0.545 78 H N -1.033 118.092 119.070 0.092 0.000 2.756 78 H HA -0.135 4.424 4.556 0.005 0.000 0.315 78 H C -0.421 174.930 175.328 0.038 0.000 1.210 78 H CA 0.465 56.545 56.048 0.053 0.000 1.150 78 H CB -1.651 28.138 29.762 0.044 0.000 1.463 78 H HN 0.459 nan 8.280 nan 0.000 0.427 79 L N -0.254 121.011 121.223 0.069 0.000 2.393 79 L HA 0.461 4.803 4.340 0.004 0.000 0.260 79 L C 0.254 177.125 176.870 0.001 0.000 1.002 79 L CA -0.921 53.944 54.840 0.041 0.000 0.818 79 L CB 2.194 44.277 42.059 0.040 0.000 1.369 79 L HN 0.224 nan 8.230 nan 0.000 0.412 80 S N -0.144 115.545 115.700 -0.019 0.000 2.565 80 S HA 0.084 4.556 4.470 0.004 0.000 0.274 80 S C 1.076 175.604 174.600 -0.121 0.000 1.309 80 S CA -0.678 57.486 58.200 -0.060 0.000 1.043 80 S CB 1.017 64.188 63.200 -0.048 0.000 0.939 80 S HN 0.732 nan 8.310 nan 0.000 0.504 81 c N 3.518 121.977 118.600 -0.235 0.000 2.419 81 c HA -0.034 4.539 4.570 0.004 0.000 0.283 81 c C 3.043 176.881 174.090 -0.421 0.000 1.373 81 c CA 1.086 57.125 56.329 -0.484 0.000 1.781 81 c CB -1.857 40.022 42.510 -1.052 0.000 1.886 81 c HN 1.012 nan 8.230 nan 0.000 0.520 82 S N 1.201 116.753 115.700 -0.246 0.000 2.400 82 S HA -0.152 4.320 4.470 0.004 0.000 0.232 82 S C 1.984 176.546 174.600 -0.062 0.000 1.025 82 S CA 1.563 59.692 58.200 -0.119 0.000 0.993 82 S CB -0.261 62.898 63.200 -0.067 0.000 0.808 82 S HN 0.640 nan 8.310 nan 0.000 0.478 83 A N 0.886 123.670 122.820 -0.060 0.000 2.070 83 A HA 0.166 4.489 4.320 0.004 0.000 0.220 83 A C 1.855 179.438 177.584 -0.002 0.000 1.159 83 A CA 1.033 53.057 52.037 -0.021 0.000 0.656 83 A CB -0.532 18.460 19.000 -0.013 0.000 0.800 83 A HN 0.628 nan 8.150 nan 0.000 0.453 84 L N -1.089 120.129 121.223 -0.008 0.000 2.611 84 L HA 0.226 4.569 4.340 0.004 0.000 0.229 84 L C 0.846 177.766 176.870 0.083 0.000 1.137 84 L CA 0.017 54.886 54.840 0.048 0.000 0.901 84 L CB -0.021 42.091 42.059 0.088 0.000 1.098 84 L HN 0.281 nan 8.230 nan 0.000 0.456 85 L N -0.917 120.345 121.223 0.066 0.000 2.959 85 L HA 0.239 4.582 4.340 0.004 0.000 0.259 85 L C 0.556 177.460 176.870 0.056 0.000 1.185 85 L CA -0.121 54.771 54.840 0.086 0.000 0.998 85 L CB 0.313 42.439 42.059 0.111 0.000 1.337 85 L HN 0.279 nan 8.230 nan 0.000 0.555 86 Q N 0.148 119.974 119.800 0.043 0.000 2.382 86 Q HA 0.028 4.371 4.340 0.004 0.000 0.229 86 Q C 0.159 176.187 176.000 0.047 0.000 1.006 86 Q CA -0.389 55.434 55.803 0.034 0.000 0.916 86 Q CB 1.293 30.046 28.738 0.026 0.000 1.235 86 Q HN 0.029 nan 8.270 nan 0.000 0.512 87 D N 0.190 120.608 120.400 0.030 0.000 2.183 87 D HA -0.096 4.547 4.640 0.004 0.000 0.203 87 D C 0.186 176.535 176.300 0.082 0.000 0.969 87 D CA 0.876 54.892 54.000 0.025 0.000 0.842 87 D CB 0.065 40.844 40.800 -0.035 0.000 0.957 87 D HN 0.349 nan 8.370 nan 0.000 0.484 88 N N 1.293 120.030 118.700 0.061 0.000 2.430 88 N HA 0.019 4.761 4.740 0.004 0.000 0.265 88 N C 0.853 176.405 175.510 0.069 0.000 1.100 88 N CA -0.092 53.002 53.050 0.074 0.000 0.961 88 N CB 0.827 39.334 38.487 0.034 0.000 1.075 88 N HN 0.120 nan 8.380 nan 0.000 0.478 89 I N 1.412 122.027 120.570 0.076 0.000 3.810 89 I HA 0.209 4.382 4.170 0.004 0.000 0.322 89 I C 1.539 177.643 176.117 -0.022 0.000 1.288 89 I CA -0.279 61.023 61.300 0.004 0.000 1.143 89 I CB 0.051 37.993 38.000 -0.096 0.000 1.012 89 I HN 0.333 nan 8.210 nan 0.000 0.423 90 A N 1.859 124.670 122.820 -0.014 0.000 1.917 90 A HA -0.222 4.101 4.320 0.004 0.000 0.219 90 A C 1.930 179.493 177.584 -0.036 0.000 1.182 90 A CA 2.266 54.282 52.037 -0.035 0.000 0.633 90 A CB -0.561 18.425 19.000 -0.024 0.000 0.819 90 A HN 0.506 nan 8.150 nan 0.000 0.448 91 D N -0.234 120.157 120.400 -0.014 0.000 2.149 91 D HA 0.022 4.664 4.640 0.004 0.000 0.201 91 D C 2.260 178.559 176.300 -0.003 0.000 0.972 91 D CA 1.335 55.329 54.000 -0.009 0.000 0.835 91 D CB -0.413 40.389 40.800 0.004 0.000 0.966 91 D HN 0.426 nan 8.370 nan 0.000 0.476 92 A N 0.753 123.585 122.820 0.018 0.000 1.902 92 A HA -0.136 4.187 4.320 0.004 0.000 0.217 92 A C 2.530 180.154 177.584 0.067 0.000 1.181 92 A CA 1.115 53.197 52.037 0.075 0.000 0.623 92 A CB -0.745 18.305 19.000 0.084 0.000 0.818 92 A HN 0.135 nan 8.150 nan 0.000 0.443 93 V N -0.234 119.678 119.914 -0.003 0.000 2.343 93 V HA -0.237 3.886 4.120 0.004 0.000 0.247 93 V C 3.053 178.996 176.094 -0.251 0.000 1.051 93 V CA 1.904 64.116 62.300 -0.147 0.000 1.036 93 V CB -1.099 30.614 31.823 -0.184 0.000 0.654 93 V HN 0.622 nan 8.190 nan 0.000 0.451 94 A N -1.319 121.403 122.820 -0.164 0.000 1.933 94 A HA -0.288 4.035 4.320 0.004 0.000 0.218 94 A C 2.399 179.897 177.584 -0.144 0.000 1.175 94 A CA 2.113 54.057 52.037 -0.156 0.000 0.628 94 A CB -1.109 17.843 19.000 -0.080 0.000 0.814 94 A HN 0.613 nan 8.150 nan 0.000 0.444 95 c N -0.913 117.624 118.600 -0.105 0.000 2.457 95 c HA 0.252 4.824 4.570 0.004 0.000 0.278 95 c C 3.124 177.072 174.090 -0.238 0.000 1.309 95 c CA 0.921 57.189 56.329 -0.101 0.000 1.735 95 c CB -1.240 41.258 42.510 -0.018 0.000 1.992 95 c HN 0.664 nan 8.230 nan 0.000 0.493 96 A N 0.212 122.865 122.820 -0.277 0.000 1.972 96 A HA -0.143 4.180 4.320 0.004 0.000 0.219 96 A C 2.194 179.573 177.584 -0.341 0.000 1.169 96 A CA 1.621 53.416 52.037 -0.403 0.000 0.635 96 A CB -0.505 18.087 19.000 -0.680 0.000 0.810 96 A HN 0.759 nan 8.150 nan 0.000 0.446 97 K N -0.872 119.297 120.400 -0.385 0.000 2.097 97 K HA -0.130 4.192 4.320 0.004 0.000 0.205 97 K C 2.309 178.858 176.600 -0.085 0.000 1.050 97 K CA 1.356 57.426 56.287 -0.361 0.000 0.938 97 K CB -0.113 31.971 32.500 -0.693 0.000 0.718 97 K HN 0.329 nan 8.250 nan 0.000 0.442 98 R N 1.414 121.838 120.500 -0.127 0.000 2.081 98 R HA -0.102 4.241 4.340 0.004 0.000 0.235 98 R C 1.840 178.038 176.300 -0.170 0.000 1.131 98 R CA 1.389 57.458 56.100 -0.051 0.000 0.960 98 R CB -0.824 29.479 30.300 0.006 0.000 0.856 98 R HN -0.041 nan 8.270 nan 0.000 0.436 99 V N 0.700 120.310 119.914 -0.507 0.000 2.233 99 V HA -0.270 3.853 4.120 0.004 0.000 0.247 99 V C 2.309 178.224 176.094 -0.299 0.000 1.050 99 V CA 2.080 63.878 62.300 -0.837 0.000 1.010 99 V CB -0.841 30.404 31.823 -0.964 0.000 0.637 99 V HN 0.458 nan 8.190 nan 0.000 0.444 100 V N -1.241 118.577 119.914 -0.159 0.000 3.241 100 V HA -0.097 4.026 4.120 0.004 0.000 0.269 100 V C 2.126 178.219 176.094 -0.003 0.000 1.151 100 V CA 1.457 63.715 62.300 -0.069 0.000 1.158 100 V CB -1.145 30.673 31.823 -0.009 0.000 0.764 100 V HN 0.442 nan 8.190 nan 0.000 0.508 101 R N 0.367 120.891 120.500 0.040 0.000 2.307 101 R HA 0.094 4.437 4.340 0.004 0.000 0.199 101 R C 0.164 176.491 176.300 0.045 0.000 1.000 101 R CA 0.277 56.411 56.100 0.057 0.000 1.023 101 R CB -0.153 30.206 30.300 0.098 0.000 0.908 101 R HN 0.550 nan 8.270 nan 0.000 0.473 102 D N 0.142 120.573 120.400 0.052 0.000 2.344 102 D HA 0.070 4.712 4.640 0.004 0.000 0.244 102 D C -1.506 174.802 176.300 0.015 0.000 1.134 102 D CA -2.072 51.970 54.000 0.070 0.000 0.930 102 D CB 0.881 41.760 40.800 0.131 0.000 1.175 102 D HN -0.223 nan 8.370 nan 0.000 0.437 103 P HA -0.163 nan 4.420 nan 0.000 0.218 103 P C 1.090 178.372 177.300 -0.030 0.000 1.146 103 P CA 1.204 64.297 63.100 -0.011 0.000 0.813 103 P CB 0.299 31.997 31.700 -0.003 0.000 0.778 104 Q N -0.937 118.847 119.800 -0.028 0.000 2.230 104 Q HA 0.059 4.402 4.340 0.004 0.000 0.202 104 Q C 1.175 177.113 176.000 -0.103 0.000 0.963 104 Q CA 0.900 56.674 55.803 -0.048 0.000 0.866 104 Q CB -0.400 28.319 28.738 -0.031 0.000 0.931 104 Q HN 0.147 nan 8.270 nan 0.000 0.452 105 G N 0.822 109.552 108.800 -0.116 0.000 2.552 105 G HA2 -0.376 3.587 3.960 0.004 0.000 0.265 105 G HA3 -0.376 3.587 3.960 0.004 0.000 0.265 105 G C 0.405 175.125 174.900 -0.301 0.000 1.234 105 G CA 0.022 45.002 45.100 -0.199 0.000 0.944 105 G HN 0.443 nan 8.290 nan 0.000 0.568 106 I N 0.880 121.142 120.570 -0.513 0.000 3.001 106 I HA 0.028 4.201 4.170 0.004 0.000 0.268 106 I C 2.696 178.445 176.117 -0.613 0.000 1.267 106 I CA 1.377 62.237 61.300 -0.734 0.000 1.472 106 I CB -0.177 37.071 38.000 -1.254 0.000 1.089 106 I HN 0.536 nan 8.210 nan 0.000 0.468 107 R N 0.575 120.825 120.500 -0.416 0.000 2.193 107 R HA -0.132 4.211 4.340 0.004 0.000 0.229 107 R C 2.282 178.579 176.300 -0.006 0.000 1.110 107 R CA 1.220 57.262 56.100 -0.096 0.000 0.988 107 R CB -0.198 30.082 30.300 -0.033 0.000 0.871 107 R HN 0.477 nan 8.270 nan 0.000 0.458 108 A N 0.887 123.667 122.820 -0.067 0.000 1.892 108 A HA -0.054 4.269 4.320 0.004 0.000 0.218 108 A C 1.239 178.841 177.584 0.030 0.000 1.188 108 A CA 1.457 53.485 52.037 -0.015 0.000 0.631 108 A CB -0.704 18.283 19.000 -0.022 0.000 0.822 108 A HN 0.399 nan 8.150 nan 0.000 0.447 109 A N 0.047 122.884 122.820 0.027 0.000 2.438 109 A HA 0.430 4.753 4.320 0.004 0.000 0.280 109 A C 1.263 178.940 177.584 0.155 0.000 1.160 109 A CA 0.141 52.235 52.037 0.095 0.000 0.821 109 A CB 0.051 19.107 19.000 0.093 0.000 1.101 109 A HN 0.527 nan 8.150 nan 0.000 0.515 110 V N 3.242 123.228 119.914 0.119 0.000 2.392 110 V HA -0.330 3.793 4.120 0.004 0.000 0.249 110 V C 2.866 179.018 176.094 0.095 0.000 1.059 110 V CA 2.488 64.846 62.300 0.098 0.000 1.051 110 V CB -1.362 30.500 31.823 0.065 0.000 0.658 110 V HN 0.963 nan 8.190 nan 0.000 0.455 111 A N -0.766 122.129 122.820 0.125 0.000 1.933 111 A HA -0.280 4.043 4.320 0.004 0.000 0.218 111 A C 1.947 179.598 177.584 0.112 0.000 1.175 111 A CA 1.945 54.054 52.037 0.120 0.000 0.628 111 A CB -0.853 18.262 19.000 0.192 0.000 0.814 111 A HN 0.757 nan 8.150 nan 0.000 0.444 112 W N 0.516 121.817 121.300 0.002 0.000 2.381 112 W HA -0.114 4.548 4.660 0.005 0.000 0.301 112 W C 2.355 178.836 176.519 -0.063 0.000 1.205 112 W CA 1.755 59.082 57.345 -0.029 0.000 1.285 112 W CB -0.131 29.292 29.460 -0.061 0.000 1.133 112 W HN 0.224 nan 8.180 nan 0.000 0.521 113 R N 0.020 120.552 120.500 0.053 0.000 2.073 113 R HA -0.181 4.161 4.340 0.004 0.000 0.234 113 R C 1.903 178.059 176.300 -0.241 0.000 1.134 113 R CA 1.800 57.827 56.100 -0.121 0.000 0.952 113 R CB -0.674 29.658 30.300 0.053 0.000 0.850 113 R HN 0.222 nan 8.270 nan 0.000 0.433 114 N N 0.404 118.997 118.700 -0.178 0.000 2.188 114 N HA -0.119 4.624 4.740 0.004 0.000 0.184 114 N C 1.241 176.552 175.510 -0.332 0.000 1.018 114 N CA 1.202 54.125 53.050 -0.211 0.000 0.858 114 N CB 0.022 38.415 38.487 -0.156 0.000 0.989 114 N HN 0.331 nan 8.380 nan 0.000 0.426 115 R N -1.253 118.988 120.500 -0.432 0.000 2.509 115 R HA 0.380 4.722 4.340 0.004 0.000 0.297 115 R C 0.610 176.617 176.300 -0.488 0.000 0.951 115 R CA 0.060 55.804 56.100 -0.594 0.000 1.103 115 R CB -0.136 29.454 30.300 -1.185 0.000 1.283 115 R HN 0.161 nan 8.270 nan 0.000 0.534 116 c N 0.147 118.401 118.600 -0.576 0.000 2.878 116 c HA 0.167 4.740 4.570 0.004 0.000 0.490 116 c C 1.108 174.701 174.090 -0.829 0.000 1.339 116 c CA -0.182 55.770 56.329 -0.628 0.000 2.353 116 c CB 0.211 42.252 42.510 -0.783 0.000 3.174 116 c HN 0.446 nan 8.230 nan 0.000 0.569 117 Q N 2.141 121.184 119.800 -1.262 0.000 2.300 117 Q HA 0.049 4.391 4.340 0.004 0.000 0.280 117 Q C -0.058 175.677 176.000 -0.443 0.000 1.033 117 Q CA 0.881 56.055 55.803 -1.049 0.000 0.903 117 Q CB -0.090 28.045 28.738 -1.004 0.000 1.195 117 Q HN 0.673 nan 8.270 nan 0.000 0.386 118 N N 1.837 120.384 118.700 -0.254 0.000 2.741 118 N HA -0.233 4.509 4.740 0.004 0.000 0.251 118 N C -1.120 174.319 175.510 -0.119 0.000 1.112 118 N CA 0.694 53.664 53.050 -0.133 0.000 0.750 118 N CB -0.478 37.940 38.487 -0.115 0.000 1.119 118 N HN 0.571 nan 8.380 nan 0.000 0.561 119 R N 0.057 120.479 120.500 -0.131 0.000 2.892 119 R HA 0.326 4.669 4.340 0.004 0.000 0.265 119 R C -0.968 175.323 176.300 -0.016 0.000 1.025 119 R CA -0.913 55.140 56.100 -0.079 0.000 0.982 119 R CB 0.964 31.204 30.300 -0.099 0.000 1.185 119 R HN -0.056 nan 8.270 nan 0.000 0.484 120 D N 1.664 122.069 120.400 0.008 0.000 2.344 120 D HA 0.057 4.699 4.640 0.004 0.000 0.253 120 D C 0.688 177.040 176.300 0.087 0.000 1.255 120 D CA -0.068 53.953 54.000 0.036 0.000 0.894 120 D CB 1.086 41.894 40.800 0.014 0.000 1.067 120 D HN 0.390 nan 8.370 nan 0.000 0.492 121 V N 2.523 122.530 119.914 0.155 0.000 3.376 121 V HA 0.135 4.258 4.120 0.004 0.000 0.313 121 V C 1.826 178.103 176.094 0.304 0.000 1.393 121 V CA -0.024 62.478 62.300 0.337 0.000 1.125 121 V CB -0.410 31.654 31.823 0.402 0.000 1.037 121 V HN 0.507 nan 8.190 nan 0.000 0.440 122 R N 2.083 122.671 120.500 0.147 0.000 2.193 122 R HA -0.206 4.137 4.340 0.004 0.000 0.229 122 R C 1.939 178.279 176.300 0.068 0.000 1.110 122 R CA 1.707 57.876 56.100 0.115 0.000 0.988 122 R CB -0.722 29.621 30.300 0.071 0.000 0.871 122 R HN 0.746 nan 8.270 nan 0.000 0.458 123 Q N 0.279 120.058 119.800 -0.035 0.000 2.234 123 Q HA -0.189 4.154 4.340 0.004 0.000 0.206 123 Q C 0.967 176.877 176.000 -0.151 0.000 0.980 123 Q CA 1.574 57.291 55.803 -0.144 0.000 0.869 123 Q CB -0.580 27.986 28.738 -0.287 0.000 0.912 123 Q HN 0.488 nan 8.270 nan 0.000 0.436 124 Y N 0.935 121.304 120.300 0.115 0.000 2.373 124 Y HA -0.046 4.506 4.550 0.003 0.000 0.293 124 Y C 2.211 178.170 175.900 0.099 0.000 1.129 124 Y CA 1.041 59.221 58.100 0.133 0.000 1.226 124 Y CB 0.291 38.859 38.460 0.181 0.000 1.000 124 Y HN 0.238 nan 8.280 nan 0.000 0.549 125 V N -3.442 116.597 119.914 0.208 0.000 3.528 125 V HA 0.209 4.332 4.120 0.004 0.000 0.294 125 V C 0.298 176.442 176.094 0.084 0.000 1.404 125 V CA -0.323 62.059 62.300 0.136 0.000 1.065 125 V CB -0.144 31.762 31.823 0.137 0.000 0.904 125 V HN -0.023 nan 8.190 nan 0.000 0.435 126 Q N 1.964 121.804 119.800 0.067 0.000 2.289 126 Q HA 0.425 4.768 4.340 0.004 0.000 0.273 126 Q C 1.337 177.357 176.000 0.033 0.000 1.029 126 Q CA 1.252 57.080 55.803 0.041 0.000 0.896 126 Q CB 0.661 29.413 28.738 0.024 0.000 1.182 126 Q HN 0.953 nan 8.270 nan 0.000 0.385 127 G N 1.778 110.596 108.800 0.030 0.000 2.195 127 G HA2 -0.296 3.667 3.960 0.004 0.000 0.246 127 G HA3 -0.296 3.667 3.960 0.004 0.000 0.246 127 G C 0.758 175.673 174.900 0.024 0.000 0.984 127 G CA 0.092 45.206 45.100 0.024 0.000 0.633 127 G HN 0.647 nan 8.290 nan 0.000 0.525 128 c N 1.118 119.735 118.600 0.030 0.000 2.618 128 c HA 0.530 5.103 4.570 0.004 0.000 0.264 128 c C 2.286 176.389 174.090 0.023 0.000 1.334 128 c CA 0.586 56.930 56.329 0.025 0.000 1.731 128 c CB -0.997 41.531 42.510 0.029 0.000 1.852 128 c HN 2.102 nan 8.230 nan 0.000 0.566 129 G N 1.356 110.171 108.800 0.024 0.000 2.246 129 G HA2 -0.138 3.825 3.960 0.004 0.000 0.273 129 G HA3 -0.138 3.825 3.960 0.004 0.000 0.273 129 G C -0.017 174.897 174.900 0.024 0.000 1.055 129 G CA 0.607 45.720 45.100 0.022 0.000 0.851 129 G HN 0.986 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.933 119.914 0.031 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.321 62.300 0.034 0.000 1.235 130 V CB 0.000 31.846 31.823 0.039 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556