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 1wqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQFVQGcGV 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 0.000 176.588 176.600 -0.020 0.000 0.988 1 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 1 K CB 0.000 32.390 32.500 -0.184 0.000 1.064 2 V N 4.966 124.859 119.914 -0.036 0.000 2.311 2 V HA 0.386 4.509 4.120 0.004 0.000 0.275 2 V C -0.212 175.903 176.094 0.035 0.000 1.022 2 V CA -0.584 61.750 62.300 0.056 0.000 0.830 2 V CB 0.149 31.999 31.823 0.045 0.000 1.012 2 V HN 0.571 nan 8.190 nan 0.000 0.452 3 F N 2.645 122.606 119.950 0.019 0.000 2.506 3 F HA 0.210 4.739 4.527 0.004 0.000 0.351 3 F C 1.173 176.941 175.800 -0.053 0.000 1.136 3 F CA 0.299 58.270 58.000 -0.047 0.000 1.298 3 F CB 0.585 39.507 39.000 -0.130 0.000 1.145 3 F HN 0.464 nan 8.300 nan 0.000 0.593 4 E N 2.026 122.286 120.200 0.101 0.000 2.283 4 E HA 0.179 4.532 4.350 0.004 0.000 0.271 4 E C 0.975 177.529 176.600 -0.076 0.000 1.031 4 E CA -0.614 55.807 56.400 0.036 0.000 0.868 4 E CB 1.338 31.047 29.700 0.015 0.000 1.094 4 E HN 0.552 nan 8.360 nan 0.000 0.401 5 R N 1.635 122.065 120.500 -0.118 0.000 2.154 5 R HA -0.253 4.090 4.340 0.004 0.000 0.236 5 R C 1.811 178.016 176.300 -0.159 0.000 1.121 5 R CA 2.556 58.516 56.100 -0.233 0.000 0.915 5 R CB -0.600 29.695 30.300 -0.009 0.000 0.856 5 R HN 0.681 nan 8.270 nan 0.000 0.431 6 c N 0.563 119.131 118.600 -0.053 0.000 2.419 6 c HA -0.044 4.529 4.570 0.004 0.000 0.281 6 c C 2.556 176.636 174.090 -0.016 0.000 1.336 6 c CA 0.828 57.142 56.329 -0.026 0.000 1.770 6 c CB -0.979 41.529 42.510 -0.003 0.000 1.929 6 c HN 0.679 nan 8.230 nan 0.000 0.509 7 E N 0.722 120.927 120.200 0.009 0.000 2.051 7 E HA -0.239 4.114 4.350 0.004 0.000 0.192 7 E C 2.067 178.728 176.600 0.102 0.000 0.991 7 E CA 1.167 57.614 56.400 0.078 0.000 0.799 7 E CB -0.203 29.569 29.700 0.120 0.000 0.748 7 E HN 0.507 nan 8.360 nan 0.000 0.449 8 L N 0.951 122.184 121.223 0.017 0.000 2.056 8 L HA -0.061 4.282 4.340 0.004 0.000 0.207 8 L C 2.304 179.038 176.870 -0.227 0.000 1.078 8 L CA 2.133 56.792 54.840 -0.302 0.000 0.749 8 L CB -0.759 40.936 42.059 -0.606 0.000 0.901 8 L HN 0.197 nan 8.230 nan 0.000 0.433 9 A N -0.212 122.523 122.820 -0.142 0.000 1.883 9 A HA -0.254 4.068 4.320 0.004 0.000 0.217 9 A C 2.434 179.991 177.584 -0.045 0.000 1.186 9 A CA 2.055 54.052 52.037 -0.067 0.000 0.624 9 A CB -0.595 18.394 19.000 -0.018 0.000 0.822 9 A HN 0.521 nan 8.150 nan 0.000 0.444 10 R N -1.147 119.335 120.500 -0.029 0.000 2.092 10 R HA -0.078 4.265 4.340 0.004 0.000 0.231 10 R C 2.290 178.576 176.300 -0.024 0.000 1.119 10 R CA 1.725 57.818 56.100 -0.013 0.000 0.970 10 R CB -0.751 29.551 30.300 0.004 0.000 0.864 10 R HN 0.556 nan 8.270 nan 0.000 0.440 11 T N 1.803 116.336 114.554 -0.035 0.000 2.708 11 T HA -0.087 4.266 4.350 0.004 0.000 0.266 11 T C 1.912 176.553 174.700 -0.098 0.000 1.037 11 T CA 1.059 63.131 62.100 -0.047 0.000 1.146 11 T CB -0.150 68.696 68.868 -0.038 0.000 0.865 11 T HN 0.133 nan 8.240 nan 0.000 0.435 12 L N 0.597 121.736 121.223 -0.140 0.000 2.083 12 L HA -0.079 4.263 4.340 0.004 0.000 0.209 12 L C 2.700 179.502 176.870 -0.114 0.000 1.083 12 L CA 1.303 56.048 54.840 -0.158 0.000 0.752 12 L CB -0.489 41.474 42.059 -0.161 0.000 0.899 12 L HN 0.223 nan 8.230 nan 0.000 0.433 13 K N 0.524 120.888 120.400 -0.060 0.000 2.057 13 K HA -0.226 4.097 4.320 0.004 0.000 0.207 13 K C 2.331 178.913 176.600 -0.030 0.000 1.049 13 K CA 1.359 57.630 56.287 -0.027 0.000 0.931 13 K CB -0.003 32.495 32.500 -0.003 0.000 0.714 13 K HN 0.072 nan 8.250 nan 0.000 0.440 14 R N 0.369 120.848 120.500 -0.034 0.000 2.115 14 R HA -0.012 4.331 4.340 0.004 0.000 0.230 14 R C 1.669 177.945 176.300 -0.041 0.000 1.111 14 R CA 0.949 57.033 56.100 -0.027 0.000 0.976 14 R CB -0.006 30.283 30.300 -0.019 0.000 0.870 14 R HN 0.212 nan 8.270 nan 0.000 0.445 15 L N -0.209 120.971 121.223 -0.072 0.000 2.612 15 L HA 0.224 4.567 4.340 0.004 0.000 0.230 15 L C 0.856 177.657 176.870 -0.115 0.000 1.140 15 L CA 0.375 55.156 54.840 -0.098 0.000 0.896 15 L CB 0.309 42.287 42.059 -0.134 0.000 1.065 15 L HN 0.473 nan 8.230 nan 0.000 0.447 16 G N -0.107 108.648 108.800 -0.074 0.000 2.198 16 G HA2 -0.284 3.678 3.960 0.004 0.000 0.257 16 G HA3 -0.284 3.678 3.960 0.004 0.000 0.257 16 G C 0.763 175.637 174.900 -0.043 0.000 1.042 16 G CA 0.207 45.287 45.100 -0.033 0.000 0.791 16 G HN 0.158 nan 8.290 nan 0.000 0.502 17 M N -0.078 119.446 119.600 -0.127 0.000 2.514 17 M HA 0.128 4.611 4.480 0.004 0.000 0.258 17 M C 0.917 177.294 176.300 0.129 0.000 1.119 17 M CA 0.180 55.361 55.300 -0.197 0.000 1.111 17 M CB -0.505 31.724 32.600 -0.619 0.000 1.390 17 M HN 0.269 nan 8.290 nan 0.000 0.475 18 D N 1.229 121.701 120.400 0.120 0.000 2.368 18 D HA 0.286 4.929 4.640 0.004 0.000 0.268 18 D C 1.205 177.612 176.300 0.178 0.000 1.298 18 D CA 1.287 55.389 54.000 0.170 0.000 0.938 18 D CB 0.107 40.968 40.800 0.102 0.000 1.101 18 D HN 0.575 nan 8.370 nan 0.000 0.509 19 G N 3.651 112.578 108.800 0.211 0.000 2.159 19 G HA2 -0.342 3.621 3.960 0.004 0.000 0.256 19 G HA3 -0.342 3.621 3.960 0.004 0.000 0.256 19 G C 0.295 175.286 174.900 0.152 0.000 0.977 19 G CA 0.190 45.374 45.100 0.140 0.000 0.652 19 G HN 0.607 nan 8.290 nan 0.000 0.531 20 Y N 2.432 122.836 120.300 0.173 0.000 2.650 20 Y HA 0.325 4.878 4.550 0.005 0.000 0.331 20 Y C 1.517 177.490 175.900 0.122 0.000 1.165 20 Y CA 0.482 58.670 58.100 0.147 0.000 1.473 20 Y CB 0.323 38.890 38.460 0.177 0.000 1.224 20 Y HN 0.360 nan 8.280 nan 0.000 0.533 21 R N 4.058 124.291 120.500 -0.444 0.000 3.516 21 R HA -0.215 4.128 4.340 0.004 0.000 0.271 21 R C 1.002 177.226 176.300 -0.127 0.000 1.098 21 R CA 0.971 56.898 56.100 -0.288 0.000 0.732 21 R CB -2.279 27.876 30.300 -0.242 0.000 1.152 21 R HN 1.428 nan 8.270 nan 0.000 0.455 22 G N -0.602 108.146 108.800 -0.087 0.000 2.162 22 G HA2 -0.327 3.636 3.960 0.004 0.000 0.260 22 G HA3 -0.327 3.636 3.960 0.004 0.000 0.260 22 G C 0.247 175.106 174.900 -0.068 0.000 0.976 22 G CA 0.356 45.419 45.100 -0.062 0.000 0.655 22 G HN 0.426 nan 8.290 nan 0.000 0.533 23 I N 2.470 123.004 120.570 -0.059 0.000 2.312 23 I HA 0.409 4.582 4.170 0.004 0.000 0.290 23 I C 1.150 177.244 176.117 -0.037 0.000 1.008 23 I CA -0.309 60.879 61.300 -0.187 0.000 1.226 23 I CB 1.541 39.227 38.000 -0.523 0.000 1.371 23 I HN 0.306 nan 8.210 nan 0.000 0.468 24 S N 5.484 121.163 115.700 -0.034 0.000 2.584 24 S HA 0.100 4.572 4.470 0.004 0.000 0.270 24 S C 0.951 175.642 174.600 0.152 0.000 1.346 24 S CA -0.664 57.579 58.200 0.073 0.000 1.018 24 S CB 1.201 64.441 63.200 0.066 0.000 0.899 24 S HN 0.620 nan 8.310 nan 0.000 0.542 25 L N 2.160 123.515 121.223 0.219 0.000 2.042 25 L HA 0.022 4.364 4.340 0.004 0.000 0.210 25 L C 2.620 179.622 176.870 0.221 0.000 1.076 25 L CA 2.382 57.389 54.840 0.279 0.000 0.749 25 L CB -1.583 40.579 42.059 0.171 0.000 0.893 25 L HN 0.956 nan 8.230 nan 0.000 0.432 26 A N -0.636 122.282 122.820 0.163 0.000 1.978 26 A HA -0.234 4.088 4.320 0.004 0.000 0.220 26 A C 2.124 179.760 177.584 0.088 0.000 1.170 26 A CA 1.930 54.068 52.037 0.168 0.000 0.636 26 A CB -0.763 18.356 19.000 0.199 0.000 0.810 26 A HN 0.651 nan 8.150 nan 0.000 0.448 27 N N -1.264 117.471 118.700 0.058 0.000 2.216 27 N HA -0.149 4.593 4.740 0.004 0.000 0.183 27 N C 1.601 177.072 175.510 -0.065 0.000 1.017 27 N CA 1.289 54.354 53.050 0.026 0.000 0.861 27 N CB -0.328 38.136 38.487 -0.038 0.000 0.986 27 N HN 0.785 nan 8.380 nan 0.000 0.428 28 W N 1.138 122.405 121.300 -0.055 0.000 2.388 28 W HA 0.037 4.699 4.660 0.004 0.000 0.294 28 W C 2.397 178.893 176.519 -0.039 0.000 1.212 28 W CA 0.108 57.388 57.345 -0.109 0.000 1.271 28 W CB -0.102 29.294 29.460 -0.107 0.000 1.126 28 W HN -0.012 nan 8.180 nan 0.000 0.535 29 M N -0.813 118.887 119.600 0.167 0.000 2.117 29 M HA -0.195 4.288 4.480 0.004 0.000 0.262 29 M C 2.207 178.369 176.300 -0.229 0.000 1.065 29 M CA 1.217 56.551 55.300 0.056 0.000 1.114 29 M CB -1.909 30.744 32.600 0.087 0.000 1.361 29 M HN 0.189 nan 8.290 nan 0.000 0.408 30 c N 0.607 118.847 118.600 -0.601 0.000 2.429 30 c HA -0.162 4.411 4.570 0.004 0.000 0.277 30 c C 2.823 176.834 174.090 -0.131 0.000 1.262 30 c CA 0.880 56.719 56.329 -0.816 0.000 1.733 30 c CB -1.243 40.941 42.510 -0.543 0.000 2.010 30 c HN 0.523 nan 8.230 nan 0.000 0.483 31 L N 2.045 123.276 121.223 0.012 0.000 1.994 31 L HA 0.044 4.387 4.340 0.004 0.000 0.208 31 L C 2.671 179.580 176.870 0.064 0.000 1.071 31 L CA 2.709 57.581 54.840 0.053 0.000 0.745 31 L CB -1.056 40.929 42.059 -0.124 0.000 0.892 31 L HN 0.346 nan 8.230 nan 0.000 0.431 32 A N -0.429 122.479 122.820 0.147 0.000 1.908 32 A HA -0.277 4.045 4.320 0.004 0.000 0.218 32 A C 2.326 179.852 177.584 -0.097 0.000 1.181 32 A CA 2.071 54.171 52.037 0.105 0.000 0.627 32 A CB -0.681 18.422 19.000 0.171 0.000 0.818 32 A HN 0.517 nan 8.150 nan 0.000 0.445 33 K N -0.781 119.469 120.400 -0.249 0.000 2.009 33 K HA -0.186 4.137 4.320 0.004 0.000 0.210 33 K C 1.588 177.807 176.600 -0.636 0.000 1.049 33 K CA 2.051 57.879 56.287 -0.765 0.000 0.929 33 K CB -0.669 31.448 32.500 -0.638 0.000 0.714 33 K HN 0.631 nan 8.250 nan 0.000 0.440 34 W N 0.968 122.190 121.300 -0.130 0.000 2.584 34 W HA 0.051 4.713 4.660 0.002 0.000 0.264 34 W C 2.040 178.536 176.519 -0.038 0.000 1.264 34 W CA 0.168 57.473 57.345 -0.066 0.000 1.306 34 W CB 0.281 29.718 29.460 -0.038 0.000 1.110 34 W HN 0.128 nan 8.180 nan 0.000 0.606 35 E N -0.417 119.865 120.200 0.136 0.000 2.086 35 E HA -0.090 4.263 4.350 0.004 0.000 0.190 35 E C 1.974 178.611 176.600 0.061 0.000 0.975 35 E CA 1.756 58.229 56.400 0.121 0.000 0.813 35 E CB -0.377 29.387 29.700 0.106 0.000 0.768 35 E HN 0.302 nan 8.360 nan 0.000 0.457 36 S N -2.314 113.372 115.700 -0.022 0.000 2.744 36 S HA 0.322 4.795 4.470 0.004 0.000 0.265 36 S C 1.289 175.825 174.600 -0.106 0.000 1.065 36 S CA 0.464 58.642 58.200 -0.036 0.000 1.191 36 S CB 1.087 64.277 63.200 -0.017 0.000 1.150 36 S HN 0.242 nan 8.310 nan 0.000 0.646 37 G N 1.364 110.007 108.800 -0.261 0.000 2.198 37 G HA2 -0.280 3.683 3.960 0.004 0.000 0.257 37 G HA3 -0.280 3.683 3.960 0.004 0.000 0.257 37 G C 0.210 174.955 174.900 -0.259 0.000 1.042 37 G CA -0.006 44.860 45.100 -0.390 0.000 0.791 37 G HN 0.923 nan 8.290 nan 0.000 0.502 38 Y N -2.943 117.320 120.300 -0.062 0.000 3.929 38 Y HA -0.193 4.361 4.550 0.005 0.000 0.225 38 Y C 0.776 176.699 175.900 0.039 0.000 1.200 38 Y CA 0.445 58.524 58.100 -0.035 0.000 1.791 38 Y CB -2.241 36.237 38.460 0.029 0.000 1.561 38 Y HN 0.697 nan 8.280 nan 0.000 0.657 39 N N 0.715 119.479 118.700 0.107 0.000 2.444 39 N HA 0.307 5.049 4.740 0.004 0.000 0.262 39 N C 0.970 176.519 175.510 0.065 0.000 0.974 39 N CA 0.288 53.391 53.050 0.089 0.000 0.933 39 N CB 1.185 39.698 38.487 0.044 0.000 1.137 39 N HN 0.227 nan 8.380 nan 0.000 0.498 40 T N 1.079 115.687 114.554 0.090 0.000 3.035 40 T HA -0.120 4.233 4.350 0.004 0.000 0.268 40 T C 1.248 175.988 174.700 0.067 0.000 1.109 40 T CA 0.907 63.047 62.100 0.068 0.000 1.119 40 T CB -0.107 68.820 68.868 0.099 0.000 0.900 40 T HN 0.686 nan 8.240 nan 0.000 0.503 41 R N 1.140 121.677 120.500 0.063 0.000 2.362 41 R HA 0.649 4.992 4.340 0.004 0.000 0.227 41 R C 0.785 177.128 176.300 0.071 0.000 0.905 41 R CA -0.015 56.127 56.100 0.070 0.000 1.067 41 R CB -0.209 30.122 30.300 0.053 0.000 1.078 41 R HN 0.270 nan 8.270 nan 0.000 0.516 42 A N 1.616 124.473 122.820 0.062 0.000 2.524 42 A HA 0.302 4.625 4.320 0.004 0.000 0.250 42 A C 0.129 177.745 177.584 0.053 0.000 1.078 42 A CA 0.453 52.521 52.037 0.050 0.000 0.761 42 A CB -0.003 19.021 19.000 0.041 0.000 1.012 42 A HN 0.520 nan 8.150 nan 0.000 0.500 43 T N 0.272 114.837 114.554 0.019 0.000 2.893 43 T HA 0.652 5.005 4.350 0.004 0.000 0.293 43 T C -0.840 173.832 174.700 -0.048 0.000 1.027 43 T CA -0.870 61.194 62.100 -0.060 0.000 0.988 43 T CB 1.457 70.280 68.868 -0.075 0.000 1.043 43 T HN 0.522 nan 8.240 nan 0.000 0.461 44 N N 0.991 119.642 118.700 -0.083 0.000 2.480 44 N HA 0.392 5.135 4.740 0.004 0.000 0.289 44 N C -2.004 173.507 175.510 0.001 0.000 1.073 44 N CA -0.614 52.430 53.050 -0.010 0.000 0.885 44 N CB 1.325 39.823 38.487 0.017 0.000 1.421 44 N HN 0.740 nan 8.380 nan 0.000 0.503 45 Y N 2.775 123.031 120.300 -0.073 0.000 2.316 45 Y HA 0.397 4.949 4.550 0.003 0.000 0.331 45 Y C -0.492 175.395 175.900 -0.021 0.000 1.083 45 Y CA -0.439 57.627 58.100 -0.057 0.000 1.206 45 Y CB 0.617 39.052 38.460 -0.042 0.000 1.195 45 Y HN 0.451 nan 8.280 nan 0.000 0.497 46 N N 5.979 124.291 118.700 -0.648 0.000 2.678 46 N HA 0.233 4.976 4.740 0.004 0.000 0.231 46 N C 0.447 175.464 175.510 -0.822 0.000 1.038 46 N CA 0.284 53.036 53.050 -0.496 0.000 0.932 46 N CB 1.627 39.954 38.487 -0.268 0.000 1.176 46 N HN 0.868 nan 8.380 nan 0.000 0.511 47 A N 1.814 124.255 122.820 -0.631 0.000 2.076 47 A HA -0.074 4.249 4.320 0.004 0.000 0.220 47 A C 2.073 179.547 177.584 -0.183 0.000 1.160 47 A CA 1.765 53.589 52.037 -0.355 0.000 0.653 47 A CB -0.512 18.505 19.000 0.027 0.000 0.801 47 A HN 0.601 nan 8.150 nan 0.000 0.455 48 G N 0.379 109.079 108.800 -0.166 0.000 2.422 48 G HA2 -0.190 3.773 3.960 0.004 0.000 0.218 48 G HA3 -0.190 3.773 3.960 0.004 0.000 0.218 48 G C 0.993 175.842 174.900 -0.085 0.000 1.146 48 G CA 1.413 46.459 45.100 -0.091 0.000 0.769 48 G HN 0.712 nan 8.290 nan 0.000 0.547 49 D N -2.002 118.321 120.400 -0.129 0.000 2.540 49 D HA 0.061 4.704 4.640 0.004 0.000 0.229 49 D C 0.958 177.201 176.300 -0.096 0.000 1.250 49 D CA -0.486 53.460 54.000 -0.090 0.000 0.817 49 D CB -0.270 40.489 40.800 -0.069 0.000 1.060 49 D HN 0.253 nan 8.370 nan 0.000 0.508 50 R N -0.006 120.401 120.500 -0.154 0.000 3.875 50 R HA -0.143 4.200 4.340 0.004 0.000 0.321 50 R C -0.093 176.217 176.300 0.017 0.000 1.196 50 R CA 1.066 57.145 56.100 -0.033 0.000 0.868 50 R CB -2.806 27.546 30.300 0.088 0.000 1.333 50 R HN 0.513 nan 8.270 nan 0.000 0.522 51 S N -0.971 114.660 115.700 -0.116 0.000 2.718 51 S HA 0.739 5.211 4.470 0.004 0.000 0.300 51 S C 0.062 174.652 174.600 -0.017 0.000 1.117 51 S CA -0.558 57.632 58.200 -0.017 0.000 1.002 51 S CB 2.863 66.035 63.200 -0.047 0.000 1.092 51 S HN 0.096 nan 8.310 nan 0.000 0.542 52 T N 1.575 116.170 114.554 0.068 0.000 2.893 52 T HA 0.486 4.838 4.350 0.004 0.000 0.293 52 T C -1.690 172.935 174.700 -0.125 0.000 1.027 52 T CA -0.716 61.342 62.100 -0.070 0.000 0.988 52 T CB 1.381 70.118 68.868 -0.218 0.000 1.043 52 T HN 0.630 nan 8.240 nan 0.000 0.461 53 D N 1.777 122.083 120.400 -0.156 0.000 2.198 53 D HA 0.369 5.012 4.640 0.004 0.000 0.245 53 D C -0.894 175.333 176.300 -0.122 0.000 1.079 53 D CA 0.015 54.023 54.000 0.014 0.000 0.854 53 D CB 1.103 41.959 40.800 0.094 0.000 1.148 53 D HN 0.436 nan 8.370 nan 0.000 0.456 54 Y N 0.370 120.775 120.300 0.175 0.000 2.376 54 Y HA 0.492 5.045 4.550 0.006 0.000 0.340 54 Y C 1.161 177.143 175.900 0.136 0.000 0.965 54 Y CA -0.365 57.821 58.100 0.143 0.000 1.078 54 Y CB 2.108 40.648 38.460 0.133 0.000 1.193 54 Y HN 0.650 nan 8.280 nan 0.000 0.452 55 G N 2.051 110.998 108.800 0.245 0.000 2.693 55 G HA2 -0.304 3.659 3.960 0.004 0.000 0.226 55 G HA3 -0.304 3.659 3.960 0.004 0.000 0.226 55 G C 0.683 175.612 174.900 0.050 0.000 1.354 55 G CA -0.041 45.142 45.100 0.139 0.000 0.873 55 G HN 0.852 nan 8.290 nan 0.000 0.562 56 I N -0.946 119.572 120.570 -0.085 0.000 2.335 56 I HA -0.055 4.117 4.170 0.004 0.000 0.251 56 I C 2.017 177.941 176.117 -0.322 0.000 1.129 56 I CA 1.967 63.104 61.300 -0.271 0.000 1.402 56 I CB -0.148 37.557 38.000 -0.492 0.000 1.069 56 I HN 0.376 nan 8.210 nan 0.000 0.424 57 F N 0.663 120.645 119.950 0.053 0.000 2.695 57 F HA 0.219 4.749 4.527 0.005 0.000 0.303 57 F C 0.728 176.647 175.800 0.200 0.000 1.091 57 F CA -0.467 57.546 58.000 0.022 0.000 1.300 57 F CB -0.261 38.749 39.000 0.017 0.000 1.071 57 F HN 0.009 nan 8.300 nan 0.000 0.578 58 Q N 1.049 121.051 119.800 0.338 0.000 2.453 58 Q HA -0.210 4.133 4.340 0.004 0.000 0.330 58 Q C -0.251 176.034 176.000 0.475 0.000 1.417 58 Q CA 0.576 56.587 55.803 0.347 0.000 0.902 58 Q CB -1.819 27.092 28.738 0.288 0.000 1.154 58 Q HN 0.457 nan 8.270 nan 0.000 0.395 59 I N 1.138 121.986 120.570 0.463 0.000 2.416 59 I HA 0.072 4.245 4.170 0.004 0.000 0.288 59 I C 1.305 177.689 176.117 0.444 0.000 1.051 59 I CA -0.032 61.521 61.300 0.422 0.000 1.375 59 I CB 0.578 38.792 38.000 0.357 0.000 1.407 59 I HN 0.166 nan 8.210 nan 0.000 0.516 60 N N 4.039 123.019 118.700 0.466 0.000 2.497 60 N HA -0.015 4.728 4.740 0.004 0.000 0.271 60 N C 1.052 176.803 175.510 0.400 0.000 1.142 60 N CA -0.063 53.242 53.050 0.425 0.000 0.965 60 N CB 1.150 39.876 38.487 0.399 0.000 1.077 60 N HN 0.714 nan 8.380 nan 0.000 0.462 61 S N 3.320 119.207 115.700 0.311 0.000 2.555 61 S HA -0.092 4.380 4.470 0.004 0.000 0.230 61 S C 1.688 176.282 174.600 -0.011 0.000 0.978 61 S CA 0.330 58.656 58.200 0.210 0.000 0.934 61 S CB 0.015 63.406 63.200 0.319 0.000 0.766 61 S HN 0.694 nan 8.310 nan 0.000 0.533 62 R N -0.033 120.363 120.500 -0.174 0.000 2.115 62 R HA -0.006 4.337 4.340 0.004 0.000 0.226 62 R C 1.019 176.859 176.300 -0.767 0.000 1.100 62 R CA 1.491 57.263 56.100 -0.545 0.000 0.980 62 R CB -0.096 29.672 30.300 -0.886 0.000 0.875 62 R HN 0.626 nan 8.270 nan 0.000 0.445 63 Y N -3.593 116.503 120.300 -0.340 0.000 2.585 63 Y HA 0.187 4.739 4.550 0.004 0.000 0.272 63 Y C 1.168 176.588 175.900 -0.800 0.000 1.119 63 Y CA -0.611 57.055 58.100 -0.723 0.000 1.255 63 Y CB -0.074 37.629 38.460 -1.262 0.000 1.284 63 Y HN 0.001 nan 8.280 nan 0.000 0.499 64 W N 0.262 121.634 121.300 0.120 0.000 2.640 64 W HA 0.291 4.954 4.660 0.004 0.000 0.271 64 W C 0.582 177.097 176.519 -0.006 0.000 1.218 64 W CA 0.029 57.400 57.345 0.043 0.000 1.382 64 W CB 0.062 29.561 29.460 0.066 0.000 1.067 64 W HN 0.012 nan 8.180 nan 0.000 0.590 65 c N -0.408 118.295 118.600 0.173 0.000 3.080 65 c HA 0.683 5.256 4.570 0.004 0.000 0.307 65 c C -0.589 173.506 174.090 0.007 0.000 1.311 65 c CA -1.335 55.034 56.329 0.066 0.000 1.533 65 c CB 1.029 43.560 42.510 0.035 0.000 1.970 65 c HN 0.173 nan 8.230 nan 0.000 0.467 66 N N 0.847 119.534 118.700 -0.022 0.000 2.424 66 N HA 0.472 5.215 4.740 0.004 0.000 0.271 66 N C -0.049 175.434 175.510 -0.046 0.000 0.985 66 N CA -0.121 52.916 53.050 -0.022 0.000 0.921 66 N CB 1.103 39.587 38.487 -0.006 0.000 1.149 66 N HN 0.863 nan 8.380 nan 0.000 0.492 67 D N 2.080 122.474 120.400 -0.011 0.000 2.469 67 D HA 0.202 4.844 4.640 0.004 0.000 0.215 67 D C 1.189 177.510 176.300 0.034 0.000 1.154 67 D CA 0.255 54.259 54.000 0.006 0.000 0.832 67 D CB -0.334 40.519 40.800 0.090 0.000 1.008 67 D HN 0.692 nan 8.370 nan 0.000 0.506 68 G N 2.152 110.965 108.800 0.022 0.000 2.353 68 G HA2 -0.461 3.502 3.960 0.004 0.000 0.258 68 G HA3 -0.461 3.502 3.960 0.004 0.000 0.258 68 G C 1.068 175.984 174.900 0.028 0.000 1.013 68 G CA 0.999 46.111 45.100 0.020 0.000 0.622 68 G HN 0.628 nan 8.290 nan 0.000 0.535 69 K N -0.030 120.399 120.400 0.049 0.000 2.358 69 K HA 0.365 4.688 4.320 0.004 0.000 0.197 69 K C 0.177 176.815 176.600 0.063 0.000 1.025 69 K CA 0.551 56.869 56.287 0.052 0.000 1.104 69 K CB 0.374 32.908 32.500 0.057 0.000 0.855 69 K HN 0.218 nan 8.250 nan 0.000 0.531 70 T N 4.044 118.631 114.554 0.056 0.000 2.743 70 T HA 0.272 4.625 4.350 0.004 0.000 0.293 70 T C -2.536 172.160 174.700 -0.007 0.000 0.945 70 T CA -1.430 60.692 62.100 0.036 0.000 1.030 70 T CB 1.326 70.208 68.868 0.023 0.000 0.912 70 T HN 0.047 nan 8.240 nan 0.000 0.483 71 P HA 0.246 nan 4.420 nan 0.000 0.268 71 P C 0.872 178.137 177.300 -0.058 0.000 1.204 71 P CA 0.226 63.310 63.100 -0.025 0.000 0.768 71 P CB 0.316 32.007 31.700 -0.016 0.000 0.842 72 G N 1.975 110.743 108.800 -0.053 0.000 2.421 72 G HA2 -0.056 3.906 3.960 0.004 0.000 0.300 72 G HA3 -0.056 3.906 3.960 0.004 0.000 0.300 72 G C 0.337 175.168 174.900 -0.114 0.000 0.974 72 G CA 0.188 45.246 45.100 -0.069 0.000 1.062 72 G HN 0.801 nan 8.290 nan 0.000 0.514 73 A N -1.157 121.593 122.820 -0.116 0.000 2.294 73 A HA 0.981 5.303 4.320 0.004 0.000 0.330 73 A C 0.545 178.050 177.584 -0.132 0.000 1.133 73 A CA 0.015 51.949 52.037 -0.172 0.000 0.836 73 A CB 1.865 20.777 19.000 -0.146 0.000 1.190 73 A HN 1.842 nan 8.150 nan 0.000 0.492 74 V N -1.054 118.759 119.914 -0.168 0.000 3.204 74 V HA 0.784 4.906 4.120 0.004 0.000 0.316 74 V C -0.406 175.610 176.094 -0.129 0.000 1.160 74 V CA -0.862 61.364 62.300 -0.122 0.000 1.044 74 V CB 2.019 33.771 31.823 -0.117 0.000 1.136 74 V HN 0.830 nan 8.190 nan 0.000 0.455 75 N N -0.029 118.605 118.700 -0.109 0.000 2.752 75 N HA 0.537 5.280 4.740 0.004 0.000 0.260 75 N C 0.487 175.820 175.510 -0.294 0.000 1.562 75 N CA 0.228 53.209 53.050 -0.115 0.000 0.788 75 N CB 0.995 39.468 38.487 -0.025 0.000 1.192 75 N HN 1.010 nan 8.380 nan 0.000 0.503 76 A N 0.235 122.888 122.820 -0.279 0.000 1.972 76 A HA -0.098 4.225 4.320 0.004 0.000 0.219 76 A C 1.919 179.255 177.584 -0.413 0.000 1.169 76 A CA 1.217 53.054 52.037 -0.334 0.000 0.635 76 A CB -0.504 18.396 19.000 -0.167 0.000 0.810 76 A HN 0.650 nan 8.150 nan 0.000 0.446 77 c N -1.865 116.659 118.600 -0.127 0.000 2.539 77 c HA 0.190 4.763 4.570 0.004 0.000 0.268 77 c C 0.635 174.689 174.090 -0.061 0.000 1.395 77 c CA 0.261 56.575 56.329 -0.026 0.000 1.757 77 c CB -1.895 40.688 42.510 0.122 0.000 1.851 77 c HN 0.806 nan 8.230 nan 0.000 0.545 78 H N -0.998 118.123 119.070 0.085 0.000 2.748 78 H HA -0.132 4.427 4.556 0.005 0.000 0.322 78 H C -0.520 174.832 175.328 0.040 0.000 1.208 78 H CA 0.283 56.360 56.048 0.049 0.000 1.151 78 H CB -1.681 28.106 29.762 0.042 0.000 1.505 78 H HN 0.453 nan 8.280 nan 0.000 0.429 79 L N -0.131 121.143 121.223 0.084 0.000 2.424 79 L HA 0.433 4.776 4.340 0.004 0.000 0.258 79 L C 0.189 177.067 176.870 0.013 0.000 0.995 79 L CA -0.907 53.964 54.840 0.051 0.000 0.821 79 L CB 2.206 44.292 42.059 0.046 0.000 1.383 79 L HN 0.238 nan 8.230 nan 0.000 0.410 80 S N -0.232 115.463 115.700 -0.008 0.000 2.565 80 S HA 0.082 4.555 4.470 0.004 0.000 0.276 80 S C 1.091 175.626 174.600 -0.108 0.000 1.326 80 S CA -0.637 57.534 58.200 -0.048 0.000 1.045 80 S CB 0.996 64.174 63.200 -0.037 0.000 0.918 80 S HN 0.722 nan 8.310 nan 0.000 0.505 81 c N 3.564 122.029 118.600 -0.225 0.000 2.409 81 c HA -0.024 4.549 4.570 0.004 0.000 0.284 81 c C 3.004 176.857 174.090 -0.394 0.000 1.354 81 c CA 1.006 57.046 56.329 -0.481 0.000 1.787 81 c CB -1.926 39.915 42.510 -1.114 0.000 1.900 81 c HN 0.996 nan 8.230 nan 0.000 0.520 82 S N 0.960 116.533 115.700 -0.212 0.000 2.382 82 S HA -0.133 4.340 4.470 0.004 0.000 0.228 82 S C 2.060 176.637 174.600 -0.039 0.000 1.027 82 S CA 1.444 59.592 58.200 -0.088 0.000 0.991 82 S CB -0.252 62.923 63.200 -0.042 0.000 0.823 82 S HN 0.650 nan 8.310 nan 0.000 0.469 83 A N 1.045 123.841 122.820 -0.039 0.000 2.024 83 A HA 0.066 4.389 4.320 0.004 0.000 0.220 83 A C 1.860 179.453 177.584 0.015 0.000 1.164 83 A CA 1.149 53.184 52.037 -0.004 0.000 0.643 83 A CB -0.586 18.416 19.000 0.003 0.000 0.806 83 A HN 0.610 nan 8.150 nan 0.000 0.451 84 L N -0.914 120.316 121.223 0.012 0.000 2.612 84 L HA 0.171 4.513 4.340 0.004 0.000 0.230 84 L C 0.824 177.749 176.870 0.092 0.000 1.140 84 L CA 0.061 54.940 54.840 0.065 0.000 0.896 84 L CB -0.088 42.034 42.059 0.106 0.000 1.065 84 L HN 0.319 nan 8.230 nan 0.000 0.447 85 L N -1.026 120.241 121.223 0.073 0.000 2.959 85 L HA 0.233 4.576 4.340 0.004 0.000 0.259 85 L C 0.493 177.398 176.870 0.058 0.000 1.185 85 L CA -0.143 54.750 54.840 0.088 0.000 0.998 85 L CB 0.296 42.422 42.059 0.112 0.000 1.337 85 L HN 0.275 nan 8.230 nan 0.000 0.555 86 Q N -0.003 119.824 119.800 0.046 0.000 2.317 86 Q HA 0.069 4.412 4.340 0.004 0.000 0.229 86 Q C 0.089 176.115 176.000 0.043 0.000 0.984 86 Q CA -0.505 55.319 55.803 0.035 0.000 0.911 86 Q CB 1.348 30.103 28.738 0.028 0.000 1.217 86 Q HN 0.003 nan 8.270 nan 0.000 0.501 87 D N 0.134 120.551 120.400 0.029 0.000 2.194 87 D HA -0.088 4.554 4.640 0.004 0.000 0.204 87 D C 0.145 176.487 176.300 0.069 0.000 0.964 87 D CA 0.853 54.868 54.000 0.025 0.000 0.846 87 D CB 0.068 40.850 40.800 -0.028 0.000 0.962 87 D HN 0.331 nan 8.370 nan 0.000 0.490 88 N N 1.340 120.071 118.700 0.051 0.000 2.411 88 N HA 0.012 4.754 4.740 0.004 0.000 0.259 88 N C 0.913 176.459 175.510 0.061 0.000 1.103 88 N CA -0.100 52.987 53.050 0.063 0.000 0.954 88 N CB 0.709 39.215 38.487 0.032 0.000 1.085 88 N HN 0.138 nan 8.380 nan 0.000 0.485 89 I N 1.448 122.061 120.570 0.072 0.000 3.735 89 I HA 0.157 4.330 4.170 0.004 0.000 0.310 89 I C 1.573 177.683 176.117 -0.012 0.000 1.270 89 I CA -0.153 61.151 61.300 0.007 0.000 1.207 89 I CB -0.044 37.904 38.000 -0.087 0.000 1.013 89 I HN 0.331 nan 8.210 nan 0.000 0.452 90 A N 1.979 124.796 122.820 -0.004 0.000 1.892 90 A HA -0.238 4.085 4.320 0.004 0.000 0.218 90 A C 1.964 179.538 177.584 -0.017 0.000 1.188 90 A CA 2.353 54.378 52.037 -0.020 0.000 0.631 90 A CB -0.620 18.374 19.000 -0.011 0.000 0.822 90 A HN 0.521 nan 8.150 nan 0.000 0.447 91 D N -0.232 120.170 120.400 0.004 0.000 2.117 91 D HA -0.005 4.637 4.640 0.004 0.000 0.198 91 D C 2.286 178.605 176.300 0.031 0.000 0.982 91 D CA 1.444 55.453 54.000 0.015 0.000 0.828 91 D CB -0.483 40.331 40.800 0.024 0.000 0.967 91 D HN 0.427 nan 8.370 nan 0.000 0.464 92 A N 0.798 123.649 122.820 0.050 0.000 1.933 92 A HA -0.138 4.185 4.320 0.004 0.000 0.218 92 A C 2.540 180.211 177.584 0.145 0.000 1.175 92 A CA 1.150 53.258 52.037 0.119 0.000 0.628 92 A CB -0.717 18.339 19.000 0.093 0.000 0.814 92 A HN 0.140 nan 8.150 nan 0.000 0.444 93 V N -0.293 119.656 119.914 0.057 0.000 2.358 93 V HA -0.217 3.906 4.120 0.004 0.000 0.246 93 V C 3.048 179.025 176.094 -0.195 0.000 1.047 93 V CA 1.835 64.087 62.300 -0.081 0.000 1.035 93 V CB -1.112 30.624 31.823 -0.144 0.000 0.658 93 V HN 0.616 nan 8.190 nan 0.000 0.452 94 A N -1.279 121.471 122.820 -0.117 0.000 1.933 94 A HA -0.292 4.031 4.320 0.004 0.000 0.218 94 A C 2.395 179.926 177.584 -0.089 0.000 1.175 94 A CA 2.125 54.093 52.037 -0.115 0.000 0.628 94 A CB -1.121 17.850 19.000 -0.048 0.000 0.814 94 A HN 0.605 nan 8.150 nan 0.000 0.444 95 c N -0.959 117.620 118.600 -0.036 0.000 2.457 95 c HA 0.218 4.791 4.570 0.004 0.000 0.278 95 c C 3.160 177.196 174.090 -0.090 0.000 1.309 95 c CA 0.943 57.266 56.329 -0.009 0.000 1.735 95 c CB -1.255 41.293 42.510 0.064 0.000 1.992 95 c HN 0.669 nan 8.230 nan 0.000 0.493 96 A N 0.270 123.024 122.820 -0.109 0.000 1.933 96 A HA -0.158 4.164 4.320 0.004 0.000 0.218 96 A C 2.204 179.708 177.584 -0.134 0.000 1.175 96 A CA 1.674 53.629 52.037 -0.136 0.000 0.628 96 A CB -0.548 18.140 19.000 -0.519 0.000 0.814 96 A HN 0.746 nan 8.150 nan 0.000 0.444 97 K N -0.867 119.359 120.400 -0.290 0.000 2.097 97 K HA -0.178 4.145 4.320 0.004 0.000 0.206 97 K C 2.322 178.919 176.600 -0.005 0.000 1.049 97 K CA 1.533 57.625 56.287 -0.325 0.000 0.933 97 K CB -0.129 31.952 32.500 -0.700 0.000 0.717 97 K HN 0.351 nan 8.250 nan 0.000 0.442 98 R N 1.322 121.796 120.500 -0.044 0.000 2.073 98 R HA -0.097 4.246 4.340 0.004 0.000 0.234 98 R C 1.895 178.153 176.300 -0.071 0.000 1.134 98 R CA 1.372 57.488 56.100 0.028 0.000 0.952 98 R CB -0.783 29.564 30.300 0.078 0.000 0.850 98 R HN -0.046 nan 8.270 nan 0.000 0.433 99 V N 0.824 120.494 119.914 -0.407 0.000 2.252 99 V HA -0.264 3.859 4.120 0.004 0.000 0.249 99 V C 2.284 178.170 176.094 -0.346 0.000 1.056 99 V CA 2.017 63.776 62.300 -0.901 0.000 1.022 99 V CB -0.802 30.324 31.823 -1.161 0.000 0.641 99 V HN 0.473 nan 8.190 nan 0.000 0.445 100 V N -1.538 118.329 119.914 -0.079 0.000 3.305 100 V HA -0.021 4.102 4.120 0.004 0.000 0.269 100 V C 2.165 178.291 176.094 0.054 0.000 1.157 100 V CA 1.510 63.827 62.300 0.027 0.000 1.157 100 V CB -1.056 30.870 31.823 0.173 0.000 0.772 100 V HN 0.406 nan 8.190 nan 0.000 0.498 101 R N 0.139 120.690 120.500 0.085 0.000 2.276 101 R HA 0.062 4.405 4.340 0.004 0.000 0.203 101 R C 0.289 176.622 176.300 0.054 0.000 1.017 101 R CA 0.381 56.534 56.100 0.088 0.000 1.010 101 R CB -0.013 30.365 30.300 0.130 0.000 0.900 101 R HN 0.566 nan 8.270 nan 0.000 0.469 102 D N -0.383 120.047 120.400 0.049 0.000 2.329 102 D HA 0.056 4.699 4.640 0.004 0.000 0.246 102 D C -1.311 174.986 176.300 -0.004 0.000 1.111 102 D CA -1.854 52.173 54.000 0.045 0.000 0.941 102 D CB 0.950 41.806 40.800 0.094 0.000 1.169 102 D HN -0.113 nan 8.370 nan 0.000 0.441 103 P HA -0.217 nan 4.420 nan 0.000 0.217 103 P C 0.878 178.151 177.300 -0.045 0.000 1.151 103 P CA 1.411 64.495 63.100 -0.027 0.000 0.849 103 P CB 0.321 32.008 31.700 -0.022 0.000 0.787 104 Q N -0.724 119.044 119.800 -0.054 0.000 2.226 104 Q HA 0.023 4.365 4.340 0.004 0.000 0.204 104 Q C 1.518 177.452 176.000 -0.109 0.000 0.975 104 Q CA 0.899 56.660 55.803 -0.071 0.000 0.866 104 Q CB -0.486 28.205 28.738 -0.078 0.000 0.915 104 Q HN 0.309 nan 8.270 nan 0.000 0.440 105 G N 1.152 109.882 108.800 -0.117 0.000 2.550 105 G HA2 -0.379 3.584 3.960 0.004 0.000 0.277 105 G HA3 -0.379 3.584 3.960 0.004 0.000 0.277 105 G C 0.498 175.273 174.900 -0.208 0.000 1.190 105 G CA 0.145 45.152 45.100 -0.155 0.000 0.971 105 G HN 0.357 nan 8.290 nan 0.000 0.559 106 I N 1.684 122.026 120.570 -0.379 0.000 2.567 106 I HA 0.012 4.185 4.170 0.004 0.000 0.257 106 I C 2.620 178.516 176.117 -0.368 0.000 1.184 106 I CA 1.923 62.898 61.300 -0.542 0.000 1.451 106 I CB -0.218 37.024 38.000 -1.263 0.000 1.089 106 I HN 0.486 nan 8.210 nan 0.000 0.441 107 R N 0.331 120.659 120.500 -0.285 0.000 2.285 107 R HA -0.001 4.342 4.340 0.004 0.000 0.213 107 R C 2.250 178.578 176.300 0.048 0.000 1.068 107 R CA 0.780 56.885 56.100 0.008 0.000 1.004 107 R CB -0.459 29.861 30.300 0.032 0.000 0.873 107 R HN 0.452 nan 8.270 nan 0.000 0.467 108 A N 0.820 123.596 122.820 -0.074 0.000 1.978 108 A HA -0.143 4.180 4.320 0.004 0.000 0.220 108 A C 0.401 177.888 177.584 -0.162 0.000 1.170 108 A CA 0.713 52.621 52.037 -0.216 0.000 0.636 108 A CB -0.232 18.459 19.000 -0.516 0.000 0.810 108 A HN 0.311 nan 8.150 nan 0.000 0.448 109 W N 0.152 121.457 121.300 0.008 0.000 2.342 109 W HA 0.370 5.033 4.660 0.004 0.000 0.310 109 W C 0.649 177.246 176.519 0.130 0.000 1.128 109 W CA -0.782 56.611 57.345 0.079 0.000 1.322 109 W CB 0.997 30.513 29.460 0.093 0.000 1.251 109 W HN -0.014 nan 8.180 nan 0.000 0.439 110 V N 3.797 123.879 119.914 0.279 0.000 2.568 110 V HA -0.331 3.791 4.120 0.004 0.000 0.253 110 V C 2.294 178.498 176.094 0.183 0.000 1.072 110 V CA 2.464 64.881 62.300 0.195 0.000 1.084 110 V CB -0.925 30.970 31.823 0.120 0.000 0.676 110 V HN 0.711 nan 8.190 nan 0.000 0.469 111 A N -0.923 122.032 122.820 0.225 0.000 1.933 111 A HA -0.284 4.038 4.320 0.004 0.000 0.218 111 A C 1.934 179.579 177.584 0.102 0.000 1.175 111 A CA 1.862 53.982 52.037 0.138 0.000 0.628 111 A CB -0.847 18.267 19.000 0.189 0.000 0.814 111 A HN 0.758 nan 8.150 nan 0.000 0.444 112 W N 0.684 122.014 121.300 0.050 0.000 2.358 112 W HA -0.180 4.483 4.660 0.005 0.000 0.303 112 W C 2.238 178.735 176.519 -0.036 0.000 1.208 112 W CA 1.943 59.281 57.345 -0.011 0.000 1.274 112 W CB -0.110 29.347 29.460 -0.006 0.000 1.138 112 W HN 0.254 nan 8.180 nan 0.000 0.515 113 R N 0.150 120.703 120.500 0.088 0.000 2.081 113 R HA -0.168 4.175 4.340 0.004 0.000 0.235 113 R C 1.999 178.159 176.300 -0.234 0.000 1.131 113 R CA 1.938 57.977 56.100 -0.100 0.000 0.960 113 R CB -0.725 29.626 30.300 0.086 0.000 0.856 113 R HN 0.157 nan 8.270 nan 0.000 0.436 114 N N 0.230 118.826 118.700 -0.173 0.000 2.106 114 N HA -0.113 4.630 4.740 0.004 0.000 0.188 114 N C 1.295 176.603 175.510 -0.336 0.000 1.029 114 N CA 1.290 54.211 53.050 -0.216 0.000 0.848 114 N CB 0.007 38.388 38.487 -0.176 0.000 1.007 114 N HN 0.252 nan 8.380 nan 0.000 0.423 115 R N -1.088 119.149 120.500 -0.439 0.000 2.404 115 R HA 0.361 4.703 4.340 0.004 0.000 0.237 115 R C 0.883 176.924 176.300 -0.432 0.000 0.907 115 R CA 0.152 55.906 56.100 -0.577 0.000 1.063 115 R CB -0.165 29.420 30.300 -1.192 0.000 1.134 115 R HN 0.237 nan 8.270 nan 0.000 0.529 116 c N 0.217 118.479 118.600 -0.563 0.000 2.683 116 c HA 0.170 4.743 4.570 0.004 0.000 0.491 116 c C 1.190 174.807 174.090 -0.789 0.000 1.342 116 c CA -0.314 55.648 56.329 -0.612 0.000 2.476 116 c CB 0.094 42.144 42.510 -0.767 0.000 3.150 116 c HN 0.439 nan 8.230 nan 0.000 0.551 117 Q N 2.126 121.148 119.800 -1.297 0.000 2.286 117 Q HA 0.004 4.347 4.340 0.004 0.000 0.290 117 Q C -0.019 175.723 176.000 -0.429 0.000 1.049 117 Q CA 0.985 56.157 55.803 -1.052 0.000 0.923 117 Q CB -0.099 28.006 28.738 -1.055 0.000 1.183 117 Q HN 0.685 nan 8.270 nan 0.000 0.383 118 N N 1.553 120.117 118.700 -0.228 0.000 2.741 118 N HA -0.234 4.508 4.740 0.004 0.000 0.251 118 N C -1.001 174.451 175.510 -0.098 0.000 1.112 118 N CA 0.680 53.660 53.050 -0.116 0.000 0.750 118 N CB -0.457 37.969 38.487 -0.102 0.000 1.119 118 N HN 0.569 nan 8.380 nan 0.000 0.561 119 R N 0.160 120.599 120.500 -0.102 0.000 2.902 119 R HA 0.310 4.652 4.340 0.004 0.000 0.258 119 R C -0.763 175.543 176.300 0.011 0.000 1.071 119 R CA -0.873 55.199 56.100 -0.047 0.000 1.024 119 R CB 0.799 31.067 30.300 -0.053 0.000 1.184 119 R HN -0.039 nan 8.270 nan 0.000 0.492 120 D N 1.763 122.183 120.400 0.033 0.000 2.352 120 D HA 0.062 4.705 4.640 0.004 0.000 0.245 120 D C 0.710 177.080 176.300 0.117 0.000 1.224 120 D CA -0.170 53.864 54.000 0.056 0.000 0.879 120 D CB 1.188 42.007 40.800 0.031 0.000 1.057 120 D HN 0.376 nan 8.370 nan 0.000 0.491 121 V N 1.944 121.963 119.914 0.175 0.000 3.621 121 V HA 0.220 4.343 4.120 0.004 0.000 0.285 121 V C 1.951 178.249 176.094 0.340 0.000 1.346 121 V CA -0.062 62.455 62.300 0.362 0.000 1.104 121 V CB -0.401 31.625 31.823 0.338 0.000 0.913 121 V HN 0.296 nan 8.190 nan 0.000 0.432 122 R N 1.920 122.521 120.500 0.168 0.000 2.139 122 R HA -0.242 4.100 4.340 0.004 0.000 0.243 122 R C 2.431 178.784 176.300 0.088 0.000 1.145 122 R CA 2.321 58.494 56.100 0.122 0.000 0.976 122 R CB -0.463 29.877 30.300 0.067 0.000 0.866 122 R HN 0.894 nan 8.270 nan 0.000 0.449 123 Q N -0.277 119.518 119.800 -0.008 0.000 2.248 123 Q HA -0.189 4.153 4.340 0.004 0.000 0.208 123 Q C 1.355 177.259 176.000 -0.159 0.000 0.984 123 Q CA 1.698 57.415 55.803 -0.144 0.000 0.875 123 Q CB -0.471 28.086 28.738 -0.302 0.000 0.910 123 Q HN 0.311 nan 8.270 nan 0.000 0.433 124 F N 1.265 121.260 119.950 0.075 0.000 2.293 124 F HA -0.060 4.469 4.527 0.004 0.000 0.300 124 F C 2.021 177.855 175.800 0.057 0.000 1.086 124 F CA 1.107 59.159 58.000 0.086 0.000 1.375 124 F CB 0.077 39.150 39.000 0.121 0.000 1.045 124 F HN 0.129 nan 8.300 nan 0.000 0.516 125 V N -3.675 116.361 119.914 0.205 0.000 3.528 125 V HA 0.233 4.356 4.120 0.004 0.000 0.294 125 V C 0.438 176.575 176.094 0.071 0.000 1.404 125 V CA -0.293 62.081 62.300 0.124 0.000 1.065 125 V CB -0.577 31.319 31.823 0.122 0.000 0.904 125 V HN -0.067 nan 8.190 nan 0.000 0.435 126 Q N 1.980 121.812 119.800 0.053 0.000 2.289 126 Q HA 0.428 4.771 4.340 0.004 0.000 0.273 126 Q C 1.392 177.404 176.000 0.020 0.000 1.029 126 Q CA 1.217 57.038 55.803 0.029 0.000 0.896 126 Q CB 0.615 29.360 28.738 0.011 0.000 1.182 126 Q HN 0.955 nan 8.270 nan 0.000 0.385 127 G N 1.898 110.710 108.800 0.019 0.000 2.162 127 G HA2 -0.316 3.647 3.960 0.004 0.000 0.260 127 G HA3 -0.316 3.647 3.960 0.004 0.000 0.260 127 G C 0.719 175.628 174.900 0.014 0.000 0.976 127 G CA 0.237 45.345 45.100 0.013 0.000 0.655 127 G HN 0.663 nan 8.290 nan 0.000 0.533 128 c N 0.380 118.992 118.600 0.020 0.000 2.696 128 c HA 0.545 5.118 4.570 0.004 0.000 0.264 128 c C 2.311 176.411 174.090 0.016 0.000 1.288 128 c CA 0.589 56.929 56.329 0.017 0.000 1.717 128 c CB -0.877 41.645 42.510 0.020 0.000 1.893 128 c HN 2.077 nan 8.230 nan 0.000 0.577 129 G N 1.281 110.092 108.800 0.018 0.000 2.160 129 G HA2 -0.154 3.809 3.960 0.004 0.000 0.244 129 G HA3 -0.154 3.809 3.960 0.004 0.000 0.244 129 G C 0.014 174.925 174.900 0.019 0.000 1.022 129 G CA 0.610 45.720 45.100 0.016 0.000 0.741 129 G HN 0.936 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556