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 2bqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD ARQYVQGcGV 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 0.000 176.595 176.600 -0.008 0.000 0.988 1 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 1 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 2 V N 5.100 124.994 119.914 -0.033 0.000 2.311 2 V HA 0.404 4.527 4.120 0.005 0.000 0.275 2 V C -0.259 175.854 176.094 0.032 0.000 1.022 2 V CA -0.587 61.748 62.300 0.059 0.000 0.830 2 V CB 0.206 32.058 31.823 0.047 0.000 1.012 2 V HN 0.566 nan 8.190 nan 0.000 0.452 3 F N 2.573 122.522 119.950 -0.001 0.000 2.496 3 F HA 0.249 4.778 4.527 0.004 0.000 0.344 3 F C 1.222 176.972 175.800 -0.082 0.000 1.155 3 F CA 0.166 58.125 58.000 -0.068 0.000 1.302 3 F CB 0.560 39.470 39.000 -0.150 0.000 1.159 3 F HN 0.408 nan 8.300 nan 0.000 0.595 4 E N 1.749 121.994 120.200 0.074 0.000 2.277 4 E HA 0.141 4.495 4.350 0.005 0.000 0.274 4 E C 1.051 177.588 176.600 -0.104 0.000 1.022 4 E CA -0.436 55.968 56.400 0.006 0.000 0.853 4 E CB 1.273 30.970 29.700 -0.006 0.000 1.086 4 E HN 0.582 nan 8.360 nan 0.000 0.397 5 R N 1.781 122.187 120.500 -0.157 0.000 2.122 5 R HA -0.220 4.123 4.340 0.005 0.000 0.236 5 R C 1.849 178.037 176.300 -0.188 0.000 1.129 5 R CA 2.492 58.418 56.100 -0.291 0.000 0.925 5 R CB -0.442 29.823 30.300 -0.058 0.000 0.850 5 R HN 0.597 nan 8.270 nan 0.000 0.431 6 c N 0.487 119.043 118.600 -0.072 0.000 2.432 6 c HA -0.025 4.548 4.570 0.005 0.000 0.280 6 c C 2.542 176.617 174.090 -0.025 0.000 1.353 6 c CA 0.694 57.001 56.329 -0.038 0.000 1.766 6 c CB -0.857 41.646 42.510 -0.012 0.000 1.924 6 c HN 0.661 nan 8.230 nan 0.000 0.509 7 E N 0.749 120.947 120.200 -0.003 0.000 2.077 7 E HA -0.235 4.118 4.350 0.005 0.000 0.193 7 E C 2.068 178.722 176.600 0.091 0.000 0.989 7 E CA 1.125 57.561 56.400 0.060 0.000 0.800 7 E CB -0.185 29.569 29.700 0.089 0.000 0.746 7 E HN 0.515 nan 8.360 nan 0.000 0.452 8 L N 1.005 122.238 121.223 0.017 0.000 2.056 8 L HA -0.067 4.276 4.340 0.005 0.000 0.207 8 L C 2.326 179.080 176.870 -0.194 0.000 1.078 8 L CA 2.160 56.856 54.840 -0.240 0.000 0.749 8 L CB -0.804 40.928 42.059 -0.546 0.000 0.901 8 L HN 0.182 nan 8.230 nan 0.000 0.433 9 A N -0.149 122.594 122.820 -0.129 0.000 1.873 9 A HA -0.273 4.050 4.320 0.005 0.000 0.218 9 A C 2.436 179.998 177.584 -0.036 0.000 1.193 9 A CA 2.168 54.170 52.037 -0.058 0.000 0.629 9 A CB -0.649 18.340 19.000 -0.020 0.000 0.826 9 A HN 0.526 nan 8.150 nan 0.000 0.447 10 R N -1.206 119.280 120.500 -0.023 0.000 2.081 10 R HA -0.091 4.252 4.340 0.005 0.000 0.235 10 R C 2.306 178.595 176.300 -0.018 0.000 1.131 10 R CA 1.777 57.871 56.100 -0.009 0.000 0.960 10 R CB -0.771 29.532 30.300 0.004 0.000 0.856 10 R HN 0.568 nan 8.270 nan 0.000 0.436 11 T N 1.687 116.226 114.554 -0.025 0.000 2.746 11 T HA -0.075 4.278 4.350 0.005 0.000 0.267 11 T C 1.900 176.552 174.700 -0.080 0.000 1.039 11 T CA 1.000 63.081 62.100 -0.032 0.000 1.142 11 T CB -0.122 68.739 68.868 -0.012 0.000 0.866 11 T HN 0.133 nan 8.240 nan 0.000 0.444 12 L N 0.586 121.738 121.223 -0.117 0.000 2.083 12 L HA -0.083 4.260 4.340 0.005 0.000 0.209 12 L C 2.696 179.506 176.870 -0.100 0.000 1.083 12 L CA 1.332 56.089 54.840 -0.139 0.000 0.752 12 L CB -0.465 41.513 42.059 -0.135 0.000 0.899 12 L HN 0.228 nan 8.230 nan 0.000 0.433 13 K N 0.499 120.870 120.400 -0.049 0.000 2.057 13 K HA -0.223 4.101 4.320 0.005 0.000 0.207 13 K C 2.325 178.910 176.600 -0.025 0.000 1.049 13 K CA 1.299 57.575 56.287 -0.019 0.000 0.931 13 K CB -0.014 32.487 32.500 0.003 0.000 0.714 13 K HN 0.064 nan 8.250 nan 0.000 0.440 14 R N 0.449 120.932 120.500 -0.029 0.000 2.120 14 R HA -0.034 4.309 4.340 0.005 0.000 0.234 14 R C 1.623 177.900 176.300 -0.038 0.000 1.123 14 R CA 1.036 57.122 56.100 -0.024 0.000 0.975 14 R CB -0.034 30.257 30.300 -0.016 0.000 0.866 14 R HN 0.231 nan 8.270 nan 0.000 0.446 15 L N -0.307 120.876 121.223 -0.068 0.000 2.612 15 L HA 0.231 4.575 4.340 0.005 0.000 0.230 15 L C 0.897 177.698 176.870 -0.116 0.000 1.140 15 L CA 0.392 55.175 54.840 -0.095 0.000 0.896 15 L CB 0.327 42.310 42.059 -0.127 0.000 1.065 15 L HN 0.496 nan 8.230 nan 0.000 0.447 16 G N -0.203 108.552 108.800 -0.075 0.000 2.160 16 G HA2 -0.280 3.683 3.960 0.005 0.000 0.244 16 G HA3 -0.280 3.683 3.960 0.005 0.000 0.244 16 G C 0.784 175.658 174.900 -0.042 0.000 1.022 16 G CA 0.212 45.291 45.100 -0.035 0.000 0.741 16 G HN 0.171 nan 8.290 nan 0.000 0.508 17 M N -0.001 119.522 119.600 -0.128 0.000 2.476 17 M HA 0.124 4.607 4.480 0.005 0.000 0.262 17 M C 0.897 177.278 176.300 0.135 0.000 1.111 17 M CA 0.302 55.481 55.300 -0.200 0.000 1.127 17 M CB -0.438 31.807 32.600 -0.591 0.000 1.376 17 M HN 0.266 nan 8.290 nan 0.000 0.465 18 D N 1.127 121.603 120.400 0.125 0.000 2.363 18 D HA 0.292 4.936 4.640 0.005 0.000 0.263 18 D C 1.156 177.568 176.300 0.187 0.000 1.258 18 D CA 1.259 55.367 54.000 0.181 0.000 0.907 18 D CB 0.197 41.064 40.800 0.111 0.000 1.107 18 D HN 0.562 nan 8.370 nan 0.000 0.495 19 G N 3.627 112.558 108.800 0.218 0.000 2.159 19 G HA2 -0.332 3.631 3.960 0.005 0.000 0.256 19 G HA3 -0.332 3.631 3.960 0.005 0.000 0.256 19 G C 0.256 175.251 174.900 0.157 0.000 0.977 19 G CA 0.167 45.352 45.100 0.141 0.000 0.652 19 G HN 0.599 nan 8.290 nan 0.000 0.531 20 Y N 2.382 122.792 120.300 0.184 0.000 2.650 20 Y HA 0.364 4.917 4.550 0.005 0.000 0.331 20 Y C 1.541 177.519 175.900 0.129 0.000 1.165 20 Y CA 0.430 58.627 58.100 0.161 0.000 1.473 20 Y CB 0.297 38.877 38.460 0.199 0.000 1.224 20 Y HN 0.346 nan 8.280 nan 0.000 0.533 21 R N 4.216 124.467 120.500 -0.414 0.000 3.516 21 R HA -0.217 4.126 4.340 0.005 0.000 0.271 21 R C 0.997 177.215 176.300 -0.136 0.000 1.098 21 R CA 0.978 56.907 56.100 -0.286 0.000 0.732 21 R CB -2.087 28.059 30.300 -0.256 0.000 1.152 21 R HN 1.390 nan 8.270 nan 0.000 0.455 22 G N -0.485 108.260 108.800 -0.091 0.000 2.162 22 G HA2 -0.325 3.638 3.960 0.005 0.000 0.260 22 G HA3 -0.325 3.638 3.960 0.005 0.000 0.260 22 G C 0.256 175.108 174.900 -0.081 0.000 0.976 22 G CA 0.385 45.443 45.100 -0.069 0.000 0.655 22 G HN 0.421 nan 8.290 nan 0.000 0.533 23 I N 2.523 123.042 120.570 -0.084 0.000 2.304 23 I HA 0.403 4.577 4.170 0.005 0.000 0.291 23 I C 1.165 177.247 176.117 -0.058 0.000 1.018 23 I CA -0.241 60.927 61.300 -0.220 0.000 1.260 23 I CB 1.478 39.125 38.000 -0.588 0.000 1.390 23 I HN 0.313 nan 8.210 nan 0.000 0.475 24 S N 5.540 121.215 115.700 -0.041 0.000 2.584 24 S HA 0.105 4.578 4.470 0.005 0.000 0.270 24 S C 0.954 175.652 174.600 0.163 0.000 1.346 24 S CA -0.644 57.602 58.200 0.077 0.000 1.018 24 S CB 1.186 64.431 63.200 0.074 0.000 0.899 24 S HN 0.611 nan 8.310 nan 0.000 0.542 25 L N 2.145 123.506 121.223 0.230 0.000 2.083 25 L HA 0.044 4.388 4.340 0.005 0.000 0.209 25 L C 2.622 179.638 176.870 0.243 0.000 1.083 25 L CA 2.317 57.328 54.840 0.286 0.000 0.752 25 L CB -1.581 40.585 42.059 0.178 0.000 0.899 25 L HN 0.961 nan 8.230 nan 0.000 0.433 26 A N -0.699 122.236 122.820 0.191 0.000 1.978 26 A HA -0.219 4.105 4.320 0.005 0.000 0.220 26 A C 2.127 179.826 177.584 0.192 0.000 1.170 26 A CA 1.881 54.050 52.037 0.219 0.000 0.636 26 A CB -0.692 18.438 19.000 0.216 0.000 0.810 26 A HN 0.621 nan 8.150 nan 0.000 0.448 27 N N -1.241 117.540 118.700 0.134 0.000 2.216 27 N HA -0.140 4.603 4.740 0.005 0.000 0.183 27 N C 1.598 177.128 175.510 0.034 0.000 1.017 27 N CA 1.241 54.357 53.050 0.110 0.000 0.861 27 N CB -0.353 38.150 38.487 0.027 0.000 0.986 27 N HN 0.772 nan 8.380 nan 0.000 0.428 28 W N 1.127 122.430 121.300 0.005 0.000 2.402 28 W HA 0.032 4.695 4.660 0.004 0.000 0.286 28 W C 2.348 178.885 176.519 0.029 0.000 1.221 28 W CA 0.133 57.452 57.345 -0.043 0.000 1.257 28 W CB -0.092 29.334 29.460 -0.056 0.000 1.120 28 W HN -0.001 nan 8.180 nan 0.000 0.551 29 M N -0.907 118.842 119.600 0.248 0.000 2.132 29 M HA -0.177 4.306 4.480 0.005 0.000 0.263 29 M C 2.199 178.457 176.300 -0.070 0.000 1.065 29 M CA 1.152 56.545 55.300 0.155 0.000 1.122 29 M CB -1.865 30.848 32.600 0.187 0.000 1.365 29 M HN 0.182 nan 8.290 nan 0.000 0.411 30 c N 0.610 119.005 118.600 -0.342 0.000 2.429 30 c HA -0.155 4.419 4.570 0.005 0.000 0.277 30 c C 2.811 176.844 174.090 -0.095 0.000 1.262 30 c CA 0.835 56.759 56.329 -0.675 0.000 1.733 30 c CB -1.235 41.002 42.510 -0.454 0.000 2.010 30 c HN 0.522 nan 8.230 nan 0.000 0.483 31 L N 2.084 123.347 121.223 0.067 0.000 1.994 31 L HA 0.055 4.398 4.340 0.005 0.000 0.208 31 L C 2.675 179.569 176.870 0.040 0.000 1.071 31 L CA 2.720 57.614 54.840 0.089 0.000 0.745 31 L CB -1.037 40.988 42.059 -0.057 0.000 0.892 31 L HN 0.332 nan 8.230 nan 0.000 0.431 32 A N -0.470 122.404 122.820 0.091 0.000 1.940 32 A HA -0.277 4.046 4.320 0.005 0.000 0.219 32 A C 2.329 179.793 177.584 -0.200 0.000 1.176 32 A CA 2.055 54.091 52.037 -0.001 0.000 0.631 32 A CB -0.682 18.344 19.000 0.043 0.000 0.814 32 A HN 0.514 nan 8.150 nan 0.000 0.446 33 K N -0.770 119.406 120.400 -0.373 0.000 2.009 33 K HA -0.185 4.138 4.320 0.005 0.000 0.210 33 K C 1.577 177.690 176.600 -0.810 0.000 1.049 33 K CA 2.082 57.806 56.287 -0.937 0.000 0.929 33 K CB -0.605 31.355 32.500 -0.899 0.000 0.714 33 K HN 0.644 nan 8.250 nan 0.000 0.440 34 W N 0.916 122.105 121.300 -0.185 0.000 2.576 34 W HA 0.074 4.735 4.660 0.002 0.000 0.270 34 W C 2.085 178.568 176.519 -0.061 0.000 1.255 34 W CA 0.097 57.380 57.345 -0.102 0.000 1.314 34 W CB 0.213 29.631 29.460 -0.070 0.000 1.101 34 W HN 0.093 nan 8.180 nan 0.000 0.595 35 E N -0.153 120.100 120.200 0.088 0.000 2.076 35 E HA -0.113 4.240 4.350 0.005 0.000 0.190 35 E C 1.952 178.572 176.600 0.034 0.000 0.979 35 E CA 1.851 58.306 56.400 0.092 0.000 0.807 35 E CB -0.423 29.325 29.700 0.079 0.000 0.761 35 E HN 0.322 nan 8.360 nan 0.000 0.454 36 S N -2.527 113.137 115.700 -0.060 0.000 2.744 36 S HA 0.321 4.794 4.470 0.005 0.000 0.265 36 S C 1.246 175.766 174.600 -0.133 0.000 1.065 36 S CA 0.458 58.621 58.200 -0.062 0.000 1.191 36 S CB 1.036 64.213 63.200 -0.038 0.000 1.150 36 S HN 0.243 nan 8.310 nan 0.000 0.646 37 G N 1.410 110.028 108.800 -0.303 0.000 2.198 37 G HA2 -0.281 3.682 3.960 0.005 0.000 0.257 37 G HA3 -0.281 3.682 3.960 0.005 0.000 0.257 37 G C 0.211 174.951 174.900 -0.267 0.000 1.042 37 G CA 0.007 44.850 45.100 -0.428 0.000 0.791 37 G HN 0.948 nan 8.290 nan 0.000 0.502 38 Y N -3.027 117.211 120.300 -0.104 0.000 3.929 38 Y HA -0.196 4.358 4.550 0.006 0.000 0.225 38 Y C 0.794 176.708 175.900 0.023 0.000 1.200 38 Y CA 0.452 58.509 58.100 -0.072 0.000 1.791 38 Y CB -2.228 36.226 38.460 -0.010 0.000 1.561 38 Y HN 0.690 nan 8.280 nan 0.000 0.657 39 N N 0.770 119.529 118.700 0.098 0.000 2.469 39 N HA 0.280 5.023 4.740 0.005 0.000 0.253 39 N C 0.995 176.545 175.510 0.067 0.000 0.970 39 N CA 0.314 53.417 53.050 0.089 0.000 0.940 39 N CB 1.177 39.690 38.487 0.044 0.000 1.128 39 N HN 0.238 nan 8.380 nan 0.000 0.503 40 T N 1.180 115.795 114.554 0.103 0.000 2.962 40 T HA -0.155 4.198 4.350 0.005 0.000 0.270 40 T C 1.183 175.931 174.700 0.079 0.000 1.088 40 T CA 0.984 63.133 62.100 0.083 0.000 1.127 40 T CB -0.126 68.817 68.868 0.124 0.000 0.883 40 T HN 0.694 nan 8.240 nan 0.000 0.493 41 R N 1.196 121.740 120.500 0.073 0.000 2.427 41 R HA 0.682 5.025 4.340 0.005 0.000 0.262 41 R C 0.671 177.018 176.300 0.078 0.000 0.943 41 R CA -0.144 56.004 56.100 0.080 0.000 1.081 41 R CB -0.128 30.209 30.300 0.062 0.000 1.166 41 R HN 0.292 nan 8.270 nan 0.000 0.534 42 A N 1.588 124.449 122.820 0.067 0.000 2.488 42 A HA 0.330 4.654 4.320 0.005 0.000 0.249 42 A C 0.217 177.835 177.584 0.057 0.000 1.083 42 A CA 0.293 52.361 52.037 0.053 0.000 0.768 42 A CB 0.160 19.184 19.000 0.040 0.000 1.017 42 A HN 0.512 nan 8.150 nan 0.000 0.496 43 T N 0.018 114.584 114.554 0.020 0.000 2.909 43 T HA 0.657 5.010 4.350 0.005 0.000 0.299 43 T C -0.877 173.797 174.700 -0.044 0.000 1.073 43 T CA -0.883 61.180 62.100 -0.061 0.000 0.999 43 T CB 1.560 70.371 68.868 -0.094 0.000 1.098 43 T HN 0.561 nan 8.240 nan 0.000 0.477 44 N N 0.617 119.269 118.700 -0.080 0.000 2.500 44 N HA 0.385 5.128 4.740 0.005 0.000 0.291 44 N C -2.080 173.439 175.510 0.014 0.000 1.092 44 N CA -0.602 52.446 53.050 -0.003 0.000 0.890 44 N CB 1.293 39.794 38.487 0.023 0.000 1.466 44 N HN 0.731 nan 8.380 nan 0.000 0.507 45 Y N 2.950 123.209 120.300 -0.069 0.000 2.336 45 Y HA 0.386 4.938 4.550 0.004 0.000 0.335 45 Y C -0.462 175.427 175.900 -0.020 0.000 1.046 45 Y CA -0.497 57.571 58.100 -0.054 0.000 1.198 45 Y CB 0.526 38.964 38.460 -0.038 0.000 1.182 45 Y HN 0.458 nan 8.280 nan 0.000 0.502 46 N N 6.045 124.404 118.700 -0.569 0.000 2.589 46 N HA 0.232 4.975 4.740 0.005 0.000 0.232 46 N C 0.559 175.624 175.510 -0.742 0.000 1.015 46 N CA 0.323 53.110 53.050 -0.438 0.000 0.931 46 N CB 1.638 39.983 38.487 -0.237 0.000 1.150 46 N HN 0.869 nan 8.380 nan 0.000 0.512 47 A N 2.248 124.727 122.820 -0.568 0.000 1.978 47 A HA -0.106 4.217 4.320 0.005 0.000 0.220 47 A C 2.088 179.551 177.584 -0.201 0.000 1.170 47 A CA 1.976 53.794 52.037 -0.365 0.000 0.636 47 A CB -0.686 18.286 19.000 -0.047 0.000 0.810 47 A HN 0.607 nan 8.150 nan 0.000 0.448 48 G N 0.450 109.155 108.800 -0.158 0.000 2.421 48 G HA2 -0.228 3.735 3.960 0.005 0.000 0.216 48 G HA3 -0.228 3.735 3.960 0.005 0.000 0.216 48 G C 1.032 175.880 174.900 -0.087 0.000 1.171 48 G CA 1.479 46.525 45.100 -0.089 0.000 0.775 48 G HN 0.717 nan 8.290 nan 0.000 0.543 49 D N -1.730 118.596 120.400 -0.124 0.000 2.469 49 D HA 0.079 4.722 4.640 0.005 0.000 0.213 49 D C 1.004 177.242 176.300 -0.105 0.000 1.135 49 D CA -0.557 53.389 54.000 -0.091 0.000 0.834 49 D CB -0.223 40.538 40.800 -0.065 0.000 1.009 49 D HN 0.294 nan 8.370 nan 0.000 0.507 50 R N -0.185 120.204 120.500 -0.184 0.000 3.651 50 R HA -0.136 4.207 4.340 0.005 0.000 0.292 50 R C -0.347 175.939 176.300 -0.023 0.000 1.161 50 R CA 0.939 56.978 56.100 -0.101 0.000 0.787 50 R CB -2.840 27.494 30.300 0.057 0.000 1.249 50 R HN 0.501 nan 8.270 nan 0.000 0.476 51 S N -1.456 114.168 115.700 -0.125 0.000 2.664 51 S HA 0.763 5.237 4.470 0.005 0.000 0.304 51 S C 0.025 174.621 174.600 -0.007 0.000 1.099 51 S CA -0.658 57.530 58.200 -0.020 0.000 1.003 51 S CB 2.833 66.006 63.200 -0.044 0.000 1.092 51 S HN 0.090 nan 8.310 nan 0.000 0.525 52 T N 1.707 116.302 114.554 0.068 0.000 2.861 52 T HA 0.488 4.842 4.350 0.005 0.000 0.287 52 T C -1.649 172.979 174.700 -0.121 0.000 1.003 52 T CA -0.707 61.355 62.100 -0.063 0.000 0.977 52 T CB 1.322 70.075 68.868 -0.192 0.000 0.996 52 T HN 0.624 nan 8.240 nan 0.000 0.448 53 D N 1.939 122.253 120.400 -0.143 0.000 2.232 53 D HA 0.352 4.995 4.640 0.005 0.000 0.242 53 D C -0.850 175.380 176.300 -0.117 0.000 1.093 53 D CA 0.024 54.038 54.000 0.023 0.000 0.845 53 D CB 1.045 41.911 40.800 0.111 0.000 1.124 53 D HN 0.436 nan 8.370 nan 0.000 0.467 54 Y N 0.415 120.825 120.300 0.183 0.000 2.393 54 Y HA 0.495 5.049 4.550 0.006 0.000 0.341 54 Y C 1.188 177.178 175.900 0.151 0.000 0.988 54 Y CA -0.353 57.838 58.100 0.152 0.000 1.078 54 Y CB 2.114 40.657 38.460 0.139 0.000 1.203 54 Y HN 0.640 nan 8.280 nan 0.000 0.453 55 G N 1.972 110.932 108.800 0.265 0.000 2.741 55 G HA2 -0.302 3.661 3.960 0.005 0.000 0.222 55 G HA3 -0.302 3.661 3.960 0.005 0.000 0.222 55 G C 0.642 175.581 174.900 0.066 0.000 1.364 55 G CA -0.053 45.142 45.100 0.158 0.000 0.866 55 G HN 0.859 nan 8.290 nan 0.000 0.555 56 I N -0.999 119.528 120.570 -0.072 0.000 2.264 56 I HA -0.066 4.107 4.170 0.005 0.000 0.248 56 I C 2.058 177.965 176.117 -0.349 0.000 1.111 56 I CA 1.983 63.117 61.300 -0.277 0.000 1.382 56 I CB -0.142 37.555 38.000 -0.504 0.000 1.060 56 I HN 0.388 nan 8.210 nan 0.000 0.418 57 F N 0.579 120.562 119.950 0.057 0.000 2.695 57 F HA 0.210 4.740 4.527 0.006 0.000 0.303 57 F C 0.722 176.664 175.800 0.236 0.000 1.091 57 F CA -0.406 57.618 58.000 0.040 0.000 1.300 57 F CB -0.245 38.784 39.000 0.050 0.000 1.071 57 F HN -0.000 nan 8.300 nan 0.000 0.578 58 Q N 0.991 121.011 119.800 0.366 0.000 2.454 58 Q HA -0.210 4.133 4.340 0.005 0.000 0.341 58 Q C -0.308 176.007 176.000 0.525 0.000 1.437 58 Q CA 0.572 56.605 55.803 0.383 0.000 0.935 58 Q CB -1.812 27.123 28.738 0.329 0.000 1.164 58 Q HN 0.453 nan 8.270 nan 0.000 0.373 59 I N 1.203 122.072 120.570 0.499 0.000 2.441 59 I HA 0.086 4.259 4.170 0.005 0.000 0.287 59 I C 1.247 177.643 176.117 0.464 0.000 1.049 59 I CA -0.049 61.536 61.300 0.475 0.000 1.381 59 I CB 0.656 38.908 38.000 0.421 0.000 1.409 59 I HN 0.170 nan 8.210 nan 0.000 0.523 60 N N 3.912 122.897 118.700 0.475 0.000 2.488 60 N HA 0.003 4.746 4.740 0.005 0.000 0.274 60 N C 1.032 176.745 175.510 0.339 0.000 1.111 60 N CA -0.064 53.221 53.050 0.391 0.000 0.974 60 N CB 1.261 39.956 38.487 0.348 0.000 1.089 60 N HN 0.710 nan 8.380 nan 0.000 0.465 61 S N 3.328 119.191 115.700 0.272 0.000 2.507 61 S HA -0.106 4.367 4.470 0.005 0.000 0.235 61 S C 1.646 176.216 174.600 -0.050 0.000 0.988 61 S CA 0.458 58.763 58.200 0.174 0.000 0.944 61 S CB -0.012 63.361 63.200 0.288 0.000 0.762 61 S HN 0.710 nan 8.310 nan 0.000 0.526 62 R N -0.399 119.974 120.500 -0.211 0.000 2.200 62 R HA 0.068 4.411 4.340 0.005 0.000 0.208 62 R C 0.860 176.649 176.300 -0.852 0.000 1.033 62 R CA 1.085 56.839 56.100 -0.577 0.000 1.000 62 R CB -0.004 29.787 30.300 -0.849 0.000 0.906 62 R HN 0.604 nan 8.270 nan 0.000 0.462 63 Y N -3.445 116.623 120.300 -0.387 0.000 2.572 63 Y HA 0.180 4.733 4.550 0.005 0.000 0.274 63 Y C 0.995 176.352 175.900 -0.906 0.000 1.135 63 Y CA -0.554 57.064 58.100 -0.804 0.000 1.230 63 Y CB 0.017 37.673 38.460 -1.340 0.000 1.293 63 Y HN -0.006 nan 8.280 nan 0.000 0.501 64 W N 0.061 121.440 121.300 0.132 0.000 2.907 64 W HA 0.350 5.012 4.660 0.005 0.000 0.271 64 W C 0.411 176.950 176.519 0.033 0.000 1.253 64 W CA -0.151 57.239 57.345 0.075 0.000 1.501 64 W CB 0.435 29.950 29.460 0.093 0.000 1.047 64 W HN 0.017 nan 8.180 nan 0.000 0.610 65 c N -0.325 118.378 118.600 0.172 0.000 3.090 65 c HA 0.679 5.252 4.570 0.005 0.000 0.305 65 c C -0.680 173.405 174.090 -0.008 0.000 1.292 65 c CA -1.343 55.030 56.329 0.073 0.000 1.482 65 c CB 1.016 43.566 42.510 0.068 0.000 1.897 65 c HN 0.171 nan 8.230 nan 0.000 0.469 66 N N 0.882 119.555 118.700 -0.046 0.000 2.419 66 N HA 0.514 5.257 4.740 0.005 0.000 0.277 66 N C -0.026 175.445 175.510 -0.065 0.000 1.006 66 N CA -0.083 52.934 53.050 -0.055 0.000 0.923 66 N CB 1.177 39.631 38.487 -0.055 0.000 1.140 66 N HN 0.868 nan 8.380 nan 0.000 0.488 67 D N 2.098 122.480 120.400 -0.030 0.000 2.503 67 D HA 0.204 4.848 4.640 0.005 0.000 0.218 67 D C 1.174 177.484 176.300 0.016 0.000 1.183 67 D CA 0.224 54.216 54.000 -0.014 0.000 0.827 67 D CB -0.342 40.494 40.800 0.060 0.000 1.034 67 D HN 0.712 nan 8.370 nan 0.000 0.510 68 G N 2.227 111.027 108.800 0.001 0.000 2.412 68 G HA2 -0.460 3.503 3.960 0.005 0.000 0.252 68 G HA3 -0.460 3.503 3.960 0.005 0.000 0.252 68 G C 1.054 175.961 174.900 0.012 0.000 1.038 68 G CA 0.950 46.051 45.100 0.002 0.000 0.628 68 G HN 0.628 nan 8.290 nan 0.000 0.531 69 K N 0.140 120.560 120.400 0.034 0.000 2.358 69 K HA 0.352 4.675 4.320 0.005 0.000 0.197 69 K C 0.073 176.703 176.600 0.050 0.000 1.025 69 K CA 0.522 56.834 56.287 0.041 0.000 1.104 69 K CB 0.353 32.884 32.500 0.051 0.000 0.855 69 K HN 0.216 nan 8.250 nan 0.000 0.531 70 T N 4.263 118.839 114.554 0.037 0.000 2.728 70 T HA 0.259 4.612 4.350 0.005 0.000 0.296 70 T C -2.515 172.168 174.700 -0.029 0.000 0.940 70 T CA -1.416 60.694 62.100 0.016 0.000 1.013 70 T CB 1.279 70.148 68.868 0.002 0.000 0.912 70 T HN 0.071 nan 8.240 nan 0.000 0.484 71 P HA 0.199 nan 4.420 nan 0.000 0.268 71 P C 0.980 178.231 177.300 -0.080 0.000 1.208 71 P CA 0.229 63.304 63.100 -0.041 0.000 0.777 71 P CB 0.280 31.963 31.700 -0.028 0.000 0.875 72 G N 1.157 109.911 108.800 -0.077 0.000 2.416 72 G HA2 -0.135 3.828 3.960 0.005 0.000 0.301 72 G HA3 -0.135 3.828 3.960 0.005 0.000 0.301 72 G C 0.491 175.294 174.900 -0.161 0.000 0.985 72 G CA 0.207 45.246 45.100 -0.100 0.000 0.934 72 G HN 0.811 nan 8.290 nan 0.000 0.513 73 A N -1.277 121.451 122.820 -0.152 0.000 2.351 73 A HA 0.791 5.114 4.320 0.005 0.000 0.257 73 A C 0.419 177.883 177.584 -0.200 0.000 1.087 73 A CA 0.292 52.207 52.037 -0.204 0.000 0.798 73 A CB 1.269 20.183 19.000 -0.143 0.000 1.033 73 A HN 1.208 nan 8.150 nan 0.000 0.488 74 V N 0.995 120.752 119.914 -0.261 0.000 3.040 74 V HA 0.484 4.607 4.120 0.005 0.000 0.312 74 V C -0.339 175.609 176.094 -0.243 0.000 1.115 74 V CA -0.773 61.389 62.300 -0.229 0.000 0.998 74 V CB 2.248 33.935 31.823 -0.227 0.000 1.042 74 V HN 0.902 nan 8.190 nan 0.000 0.433 75 N N 0.848 119.391 118.700 -0.261 0.000 2.723 75 N HA 0.434 5.177 4.740 0.005 0.000 0.290 75 N C 0.699 175.948 175.510 -0.434 0.000 1.882 75 N CA 0.319 53.190 53.050 -0.298 0.000 0.851 75 N CB 1.114 39.420 38.487 -0.302 0.000 1.234 75 N HN 0.769 nan 8.380 nan 0.000 0.491 76 A N 0.885 123.558 122.820 -0.245 0.000 1.892 76 A HA -0.108 4.215 4.320 0.005 0.000 0.218 76 A C 2.126 179.832 177.584 0.203 0.000 1.188 76 A CA 2.090 54.097 52.037 -0.050 0.000 0.631 76 A CB -0.782 18.162 19.000 -0.095 0.000 0.822 76 A HN 0.503 nan 8.150 nan 0.000 0.447 77 A N -2.764 120.236 122.820 0.299 0.000 2.014 77 A HA 0.109 4.432 4.320 0.005 0.000 0.218 77 A C 1.038 178.814 177.584 0.320 0.000 1.163 77 A CA 1.699 53.939 52.037 0.338 0.000 0.652 77 A CB -0.469 18.730 19.000 0.332 0.000 0.808 77 A HN 0.904 nan 8.150 nan 0.000 0.449 78 H N -3.261 115.871 119.070 0.104 0.000 3.071 78 H HA -0.093 4.466 4.556 0.005 0.000 0.243 78 H C -0.326 175.030 175.328 0.046 0.000 1.221 78 H CA 0.682 56.766 56.048 0.059 0.000 1.109 78 H CB -2.099 27.692 29.762 0.048 0.000 1.236 78 H HN 0.435 nan 8.280 nan 0.000 0.332 79 L N 0.018 121.305 121.223 0.106 0.000 2.352 79 L HA 0.465 4.808 4.340 0.005 0.000 0.269 79 L C 0.737 177.617 176.870 0.016 0.000 1.034 79 L CA -0.644 54.236 54.840 0.068 0.000 0.806 79 L CB 1.658 43.762 42.059 0.075 0.000 1.244 79 L HN 0.229 nan 8.230 nan 0.000 0.447 80 S N -0.152 115.544 115.700 -0.006 0.000 2.545 80 S HA 0.066 4.540 4.470 0.005 0.000 0.275 80 S C 1.042 175.580 174.600 -0.104 0.000 1.299 80 S CA -0.836 57.333 58.200 -0.050 0.000 1.048 80 S CB 0.993 64.169 63.200 -0.039 0.000 0.938 80 S HN 0.719 nan 8.310 nan 0.000 0.496 81 c N 3.663 122.133 118.600 -0.217 0.000 2.409 81 c HA -0.024 4.549 4.570 0.005 0.000 0.288 81 c C 2.984 176.837 174.090 -0.395 0.000 1.395 81 c CA 1.002 57.058 56.329 -0.455 0.000 1.792 81 c CB -1.930 39.955 42.510 -1.041 0.000 1.847 81 c HN 0.992 nan 8.230 nan 0.000 0.534 82 S N 0.962 116.530 115.700 -0.221 0.000 2.399 82 S HA -0.106 4.367 4.470 0.005 0.000 0.231 82 S C 2.045 176.618 174.600 -0.045 0.000 1.022 82 S CA 1.396 59.533 58.200 -0.103 0.000 0.983 82 S CB -0.238 62.929 63.200 -0.055 0.000 0.803 82 S HN 0.645 nan 8.310 nan 0.000 0.480 83 A N 0.992 123.789 122.820 -0.038 0.000 2.070 83 A HA 0.114 4.437 4.320 0.005 0.000 0.220 83 A C 1.814 179.412 177.584 0.024 0.000 1.159 83 A CA 1.050 53.087 52.037 0.001 0.000 0.656 83 A CB -0.545 18.460 19.000 0.009 0.000 0.800 83 A HN 0.610 nan 8.150 nan 0.000 0.453 84 L N -0.977 120.260 121.223 0.023 0.000 2.612 84 L HA 0.203 4.546 4.340 0.005 0.000 0.230 84 L C 0.896 177.830 176.870 0.106 0.000 1.140 84 L CA 0.014 54.903 54.840 0.082 0.000 0.896 84 L CB -0.058 42.078 42.059 0.129 0.000 1.065 84 L HN 0.289 nan 8.230 nan 0.000 0.447 85 L N -0.942 120.329 121.223 0.081 0.000 2.959 85 L HA 0.232 4.575 4.340 0.005 0.000 0.259 85 L C 0.587 177.497 176.870 0.066 0.000 1.185 85 L CA -0.110 54.787 54.840 0.096 0.000 0.998 85 L CB 0.291 42.417 42.059 0.112 0.000 1.337 85 L HN 0.295 nan 8.230 nan 0.000 0.555 86 Q N 0.044 119.877 119.800 0.055 0.000 2.317 86 Q HA 0.053 4.396 4.340 0.005 0.000 0.229 86 Q C 0.118 176.152 176.000 0.057 0.000 0.984 86 Q CA -0.481 55.349 55.803 0.045 0.000 0.911 86 Q CB 1.324 30.084 28.738 0.037 0.000 1.217 86 Q HN 0.020 nan 8.270 nan 0.000 0.501 87 D N 0.158 120.582 120.400 0.040 0.000 2.194 87 D HA -0.091 4.552 4.640 0.005 0.000 0.204 87 D C 0.166 176.518 176.300 0.087 0.000 0.964 87 D CA 0.861 54.883 54.000 0.038 0.000 0.846 87 D CB 0.073 40.860 40.800 -0.022 0.000 0.962 87 D HN 0.361 nan 8.370 nan 0.000 0.490 88 N N 1.491 120.230 118.700 0.065 0.000 2.401 88 N HA 0.018 4.761 4.740 0.005 0.000 0.255 88 N C 0.904 176.460 175.510 0.077 0.000 1.110 88 N CA -0.109 52.986 53.050 0.076 0.000 0.949 88 N CB 0.767 39.277 38.487 0.040 0.000 1.110 88 N HN 0.121 nan 8.380 nan 0.000 0.490 89 I N 1.505 122.129 120.570 0.091 0.000 3.749 89 I HA 0.167 4.340 4.170 0.005 0.000 0.314 89 I C 1.483 177.605 176.117 0.009 0.000 1.278 89 I CA -0.244 61.073 61.300 0.029 0.000 1.158 89 I CB -0.047 37.913 38.000 -0.066 0.000 1.018 89 I HN 0.316 nan 8.210 nan 0.000 0.435 90 A N 1.787 124.613 122.820 0.010 0.000 1.908 90 A HA -0.202 4.121 4.320 0.005 0.000 0.218 90 A C 1.941 179.519 177.584 -0.009 0.000 1.181 90 A CA 2.132 54.162 52.037 -0.011 0.000 0.627 90 A CB -0.502 18.494 19.000 -0.007 0.000 0.818 90 A HN 0.512 nan 8.150 nan 0.000 0.445 91 D N -0.180 120.228 120.400 0.014 0.000 2.149 91 D HA 0.027 4.670 4.640 0.005 0.000 0.201 91 D C 2.221 178.549 176.300 0.047 0.000 0.972 91 D CA 1.327 55.342 54.000 0.025 0.000 0.835 91 D CB -0.388 40.432 40.800 0.033 0.000 0.966 91 D HN 0.423 nan 8.370 nan 0.000 0.476 92 A N 0.721 123.586 122.820 0.075 0.000 1.972 92 A HA -0.108 4.215 4.320 0.005 0.000 0.219 92 A C 2.484 180.171 177.584 0.172 0.000 1.169 92 A CA 0.912 53.046 52.037 0.161 0.000 0.635 92 A CB -0.550 18.546 19.000 0.160 0.000 0.810 92 A HN 0.130 nan 8.150 nan 0.000 0.446 93 V N -0.412 119.537 119.914 0.058 0.000 2.379 93 V HA -0.178 3.946 4.120 0.005 0.000 0.245 93 V C 3.021 178.976 176.094 -0.232 0.000 1.044 93 V CA 1.736 63.962 62.300 -0.123 0.000 1.036 93 V CB -0.963 30.759 31.823 -0.169 0.000 0.664 93 V HN 0.598 nan 8.190 nan 0.000 0.453 94 A N -0.104 122.637 122.820 -0.132 0.000 1.933 94 A HA -0.083 4.241 4.320 0.005 0.000 0.218 94 A C 2.385 179.914 177.584 -0.091 0.000 1.175 94 A CA 1.975 53.937 52.037 -0.124 0.000 0.628 94 A CB -0.623 18.346 19.000 -0.052 0.000 0.814 94 A HN 0.548 nan 8.150 nan 0.000 0.444 95 A N -0.071 122.729 122.820 -0.034 0.000 1.873 95 A HA 0.212 4.535 4.320 0.005 0.000 0.215 95 A C 2.523 180.048 177.584 -0.098 0.000 1.186 95 A CA 1.937 53.978 52.037 0.006 0.000 0.616 95 A CB -1.091 17.969 19.000 0.099 0.000 0.823 95 A HN 1.047 nan 8.150 nan 0.000 0.442 96 A N -0.099 122.637 122.820 -0.139 0.000 1.908 96 A HA -0.198 4.125 4.320 0.005 0.000 0.218 96 A C 2.104 179.582 177.584 -0.178 0.000 1.181 96 A CA 1.939 53.854 52.037 -0.204 0.000 0.627 96 A CB -0.465 18.071 19.000 -0.775 0.000 0.818 96 A HN 0.555 nan 8.150 nan 0.000 0.445 97 K N -1.044 119.156 120.400 -0.334 0.000 2.097 97 K HA -0.169 4.154 4.320 0.005 0.000 0.206 97 K C 2.329 178.913 176.600 -0.027 0.000 1.049 97 K CA 1.483 57.574 56.287 -0.327 0.000 0.933 97 K CB -0.133 31.934 32.500 -0.722 0.000 0.717 97 K HN 0.347 nan 8.250 nan 0.000 0.442 98 R N 1.367 121.817 120.500 -0.083 0.000 2.073 98 R HA -0.094 4.249 4.340 0.005 0.000 0.234 98 R C 1.901 178.060 176.300 -0.235 0.000 1.134 98 R CA 1.340 57.418 56.100 -0.036 0.000 0.952 98 R CB -0.816 29.513 30.300 0.047 0.000 0.850 98 R HN -0.047 nan 8.270 nan 0.000 0.433 99 V N 0.763 120.318 119.914 -0.599 0.000 2.282 99 V HA -0.259 3.864 4.120 0.005 0.000 0.249 99 V C 2.233 178.057 176.094 -0.450 0.000 1.057 99 V CA 2.011 63.650 62.300 -1.102 0.000 1.032 99 V CB -0.715 30.377 31.823 -1.219 0.000 0.645 99 V HN 0.473 nan 8.190 nan 0.000 0.447 100 V N -1.719 118.121 119.914 -0.122 0.000 3.444 100 V HA 0.001 4.124 4.120 0.005 0.000 0.271 100 V C 2.079 178.192 176.094 0.031 0.000 1.188 100 V CA 1.215 63.518 62.300 0.006 0.000 1.168 100 V CB -1.053 30.863 31.823 0.155 0.000 0.810 100 V HN 0.414 nan 8.190 nan 0.000 0.500 101 R N 0.319 120.847 120.500 0.047 0.000 2.276 101 R HA 0.102 4.446 4.340 0.005 0.000 0.203 101 R C 0.011 176.333 176.300 0.037 0.000 1.017 101 R CA 0.360 56.496 56.100 0.060 0.000 1.010 101 R CB -0.021 30.340 30.300 0.101 0.000 0.900 101 R HN 0.548 nan 8.270 nan 0.000 0.469 102 D N 0.139 120.555 120.400 0.027 0.000 2.283 102 D HA 0.068 4.711 4.640 0.005 0.000 0.248 102 D C -1.324 174.972 176.300 -0.007 0.000 1.072 102 D CA -2.050 51.973 54.000 0.038 0.000 0.929 102 D CB 0.923 41.775 40.800 0.087 0.000 1.182 102 D HN -0.147 nan 8.370 nan 0.000 0.433 103 P HA -0.240 nan 4.420 nan 0.000 0.218 103 P C 0.958 178.235 177.300 -0.039 0.000 1.150 103 P CA 1.312 64.398 63.100 -0.024 0.000 0.841 103 P CB 0.411 32.102 31.700 -0.016 0.000 0.784 104 Q N -0.711 119.062 119.800 -0.045 0.000 2.226 104 Q HA 0.008 4.351 4.340 0.005 0.000 0.204 104 Q C 1.486 177.430 176.000 -0.094 0.000 0.975 104 Q CA 0.909 56.677 55.803 -0.058 0.000 0.866 104 Q CB -0.457 28.242 28.738 -0.064 0.000 0.915 104 Q HN 0.302 nan 8.270 nan 0.000 0.440 105 G N 1.098 109.834 108.800 -0.107 0.000 2.566 105 G HA2 -0.379 3.584 3.960 0.005 0.000 0.280 105 G HA3 -0.379 3.584 3.960 0.005 0.000 0.280 105 G C 0.477 175.261 174.900 -0.193 0.000 1.225 105 G CA 0.176 45.184 45.100 -0.153 0.000 0.966 105 G HN 0.406 nan 8.290 nan 0.000 0.560 106 I N 1.330 121.672 120.570 -0.380 0.000 2.756 106 I HA 0.068 4.241 4.170 0.005 0.000 0.262 106 I C 2.547 178.501 176.117 -0.272 0.000 1.225 106 I CA 1.426 62.423 61.300 -0.505 0.000 1.472 106 I CB -0.148 37.072 38.000 -1.299 0.000 1.094 106 I HN 0.465 nan 8.210 nan 0.000 0.454 107 R N 0.315 120.705 120.500 -0.183 0.000 2.357 107 R HA 0.023 4.366 4.340 0.005 0.000 0.202 107 R C 2.154 178.509 176.300 0.092 0.000 1.047 107 R CA 0.685 56.844 56.100 0.098 0.000 1.034 107 R CB -0.285 30.073 30.300 0.097 0.000 0.875 107 R HN 0.433 nan 8.270 nan 0.000 0.473 108 A N 0.503 123.314 122.820 -0.014 0.000 2.015 108 A HA -0.109 4.214 4.320 0.005 0.000 0.219 108 A C 0.356 177.871 177.584 -0.114 0.000 1.163 108 A CA 0.513 52.451 52.037 -0.165 0.000 0.646 108 A CB -0.083 18.642 19.000 -0.458 0.000 0.806 108 A HN 0.283 nan 8.150 nan 0.000 0.448 109 W N 0.232 121.565 121.300 0.055 0.000 2.332 109 W HA 0.368 5.031 4.660 0.005 0.000 0.306 109 W C 0.665 177.279 176.519 0.159 0.000 1.149 109 W CA -0.746 56.672 57.345 0.120 0.000 1.271 109 W CB 1.149 30.696 29.460 0.146 0.000 1.243 109 W HN -0.009 nan 8.180 nan 0.000 0.459 110 V N 3.754 123.846 119.914 0.297 0.000 2.407 110 V HA -0.324 3.799 4.120 0.005 0.000 0.248 110 V C 2.338 178.547 176.094 0.191 0.000 1.055 110 V CA 2.445 64.865 62.300 0.201 0.000 1.049 110 V CB -1.108 30.790 31.823 0.126 0.000 0.662 110 V HN 0.732 nan 8.190 nan 0.000 0.455 111 A N -0.831 122.128 122.820 0.231 0.000 1.978 111 A HA -0.297 4.026 4.320 0.005 0.000 0.220 111 A C 1.930 179.577 177.584 0.105 0.000 1.170 111 A CA 2.025 54.153 52.037 0.150 0.000 0.636 111 A CB -0.887 18.237 19.000 0.207 0.000 0.810 111 A HN 0.752 nan 8.150 nan 0.000 0.448 112 W N 0.570 121.916 121.300 0.078 0.000 2.358 112 W HA -0.167 4.496 4.660 0.005 0.000 0.303 112 W C 2.256 178.765 176.519 -0.017 0.000 1.208 112 W CA 1.962 59.318 57.345 0.017 0.000 1.274 112 W CB -0.140 29.342 29.460 0.037 0.000 1.138 112 W HN 0.253 nan 8.180 nan 0.000 0.515 113 R N 0.268 120.771 120.500 0.004 0.000 2.081 113 R HA -0.162 4.181 4.340 0.005 0.000 0.235 113 R C 1.976 178.124 176.300 -0.254 0.000 1.131 113 R CA 1.938 57.942 56.100 -0.159 0.000 0.960 113 R CB -0.830 29.494 30.300 0.040 0.000 0.856 113 R HN 0.152 nan 8.270 nan 0.000 0.436 114 N N 0.368 118.959 118.700 -0.183 0.000 2.106 114 N HA -0.131 4.612 4.740 0.005 0.000 0.188 114 N C 1.217 176.531 175.510 -0.327 0.000 1.029 114 N CA 1.456 54.379 53.050 -0.211 0.000 0.848 114 N CB -0.038 38.352 38.487 -0.161 0.000 1.007 114 N HN 0.305 nan 8.380 nan 0.000 0.423 115 R N -1.197 119.043 120.500 -0.434 0.000 2.476 115 R HA 0.383 4.726 4.340 0.005 0.000 0.276 115 R C 0.690 176.706 176.300 -0.473 0.000 0.941 115 R CA 0.083 55.842 56.100 -0.568 0.000 1.088 115 R CB -0.265 29.384 30.300 -1.086 0.000 1.216 115 R HN 0.197 nan 8.270 nan 0.000 0.533 116 c N 0.317 118.567 118.600 -0.585 0.000 2.426 116 c HA 0.158 4.732 4.570 0.005 0.000 0.436 116 c C 1.162 174.791 174.090 -0.768 0.000 1.380 116 c CA -0.137 55.823 56.329 -0.615 0.000 2.446 116 c CB 0.044 42.080 42.510 -0.791 0.000 2.794 116 c HN 0.486 nan 8.230 nan 0.000 0.559 117 Q N 2.130 121.143 119.800 -1.313 0.000 2.269 117 Q HA -0.034 4.309 4.340 0.005 0.000 0.300 117 Q C -0.072 175.677 176.000 -0.417 0.000 1.070 117 Q CA 1.044 56.217 55.803 -1.051 0.000 0.957 117 Q CB -0.189 27.949 28.738 -1.001 0.000 1.131 117 Q HN 0.696 nan 8.270 nan 0.000 0.377 118 N N 1.729 120.302 118.700 -0.210 0.000 2.741 118 N HA -0.225 4.518 4.740 0.005 0.000 0.250 118 N C -1.051 174.407 175.510 -0.088 0.000 1.115 118 N CA 0.728 53.717 53.050 -0.101 0.000 0.724 118 N CB -0.431 38.003 38.487 -0.089 0.000 1.090 118 N HN 0.580 nan 8.380 nan 0.000 0.558 119 R N 0.105 120.552 120.500 -0.088 0.000 2.923 119 R HA 0.334 4.678 4.340 0.005 0.000 0.252 119 R C -0.713 175.597 176.300 0.017 0.000 1.130 119 R CA -0.877 55.198 56.100 -0.041 0.000 1.043 119 R CB 0.723 30.996 30.300 -0.046 0.000 1.205 119 R HN -0.041 nan 8.270 nan 0.000 0.495 120 D N 0.717 121.136 120.400 0.031 0.000 2.352 120 D HA 0.197 4.840 4.640 0.005 0.000 0.245 120 D C 0.105 176.463 176.300 0.097 0.000 1.224 120 D CA -0.014 54.015 54.000 0.048 0.000 0.879 120 D CB 1.214 42.026 40.800 0.020 0.000 1.057 120 D HN 0.590 nan 8.370 nan 0.000 0.491 121 A N 4.699 127.615 122.820 0.161 0.000 2.308 121 A HA 0.063 4.386 4.320 0.005 0.000 0.217 121 A C 1.974 179.713 177.584 0.258 0.000 1.216 121 A CA -0.076 52.160 52.037 0.332 0.000 0.864 121 A CB -0.008 19.212 19.000 0.366 0.000 0.902 121 A HN 0.567 nan 8.150 nan 0.000 0.499 122 R N 0.613 121.182 120.500 0.115 0.000 2.117 122 R HA -0.254 4.089 4.340 0.005 0.000 0.243 122 R C 2.285 178.598 176.300 0.022 0.000 1.143 122 R CA 1.819 57.964 56.100 0.076 0.000 0.968 122 R CB -0.415 29.910 30.300 0.041 0.000 0.863 122 R HN 0.908 nan 8.270 nan 0.000 0.444 123 Q N -0.270 119.474 119.800 -0.093 0.000 2.308 123 Q HA -0.210 4.133 4.340 0.005 0.000 0.209 123 Q C 1.041 176.906 176.000 -0.226 0.000 0.985 123 Q CA 1.663 57.344 55.803 -0.204 0.000 0.881 123 Q CB -0.392 28.153 28.738 -0.322 0.000 0.917 123 Q HN 0.446 nan 8.270 nan 0.000 0.443 124 Y N 0.848 121.203 120.300 0.091 0.000 2.457 124 Y HA -0.019 4.534 4.550 0.004 0.000 0.292 124 Y C 2.175 178.118 175.900 0.071 0.000 1.125 124 Y CA 0.970 59.133 58.100 0.104 0.000 1.254 124 Y CB 0.400 38.946 38.460 0.144 0.000 1.012 124 Y HN 0.240 nan 8.280 nan 0.000 0.555 125 V N -3.739 116.275 119.914 0.167 0.000 3.477 125 V HA 0.248 4.371 4.120 0.005 0.000 0.297 125 V C 0.256 176.385 176.094 0.059 0.000 1.433 125 V CA -0.390 61.974 62.300 0.106 0.000 1.052 125 V CB -0.137 31.754 31.823 0.113 0.000 0.895 125 V HN -0.099 nan 8.190 nan 0.000 0.438 126 Q N 1.957 121.782 119.800 0.041 0.000 2.274 126 Q HA 0.506 4.849 4.340 0.005 0.000 0.280 126 Q C 1.341 177.351 176.000 0.017 0.000 1.047 126 Q CA 1.681 57.497 55.803 0.022 0.000 0.907 126 Q CB 0.516 29.257 28.738 0.005 0.000 1.171 126 Q HN 1.006 nan 8.270 nan 0.000 0.381 127 G N 1.816 110.625 108.800 0.016 0.000 2.176 127 G HA2 -0.306 3.657 3.960 0.005 0.000 0.253 127 G HA3 -0.306 3.657 3.960 0.005 0.000 0.253 127 G C 0.782 175.689 174.900 0.012 0.000 0.979 127 G CA 0.228 45.335 45.100 0.011 0.000 0.641 127 G HN 0.689 nan 8.290 nan 0.000 0.530 128 c N 0.680 119.289 118.600 0.016 0.000 2.618 128 c HA 0.540 5.113 4.570 0.005 0.000 0.264 128 c C 2.357 176.454 174.090 0.013 0.000 1.334 128 c CA 0.677 57.013 56.329 0.013 0.000 1.731 128 c CB -0.925 41.594 42.510 0.015 0.000 1.852 128 c HN 2.064 nan 8.230 nan 0.000 0.566 129 G N 1.201 110.010 108.800 0.015 0.000 2.160 129 G HA2 -0.184 3.779 3.960 0.005 0.000 0.251 129 G HA3 -0.184 3.779 3.960 0.005 0.000 0.251 129 G C 0.117 175.027 174.900 0.018 0.000 1.008 129 G CA 0.669 45.778 45.100 0.015 0.000 0.724 129 G HN 0.904 nan 8.290 nan 0.000 0.514 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.316 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556