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 1gb2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KMFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV 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 0.000 176.577 176.600 -0.038 0.000 0.988 1 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 1 K CB 0.000 32.368 32.500 -0.220 0.000 1.064 2 M N 5.983 125.555 119.600 -0.047 0.000 2.047 2 M HA 0.344 4.827 4.480 0.004 0.000 0.342 2 M C -1.349 174.977 176.300 0.043 0.000 1.058 2 M CA -0.694 54.643 55.300 0.061 0.000 0.991 2 M CB 0.281 32.911 32.600 0.051 0.000 1.474 2 M HN 0.578 nan 8.290 nan 0.000 0.419 3 F N 2.822 122.794 119.950 0.036 0.000 2.496 3 F HA 0.115 4.644 4.527 0.003 0.000 0.344 3 F C 1.197 177.001 175.800 0.007 0.000 1.155 3 F CA 0.380 58.364 58.000 -0.027 0.000 1.302 3 F CB 0.508 39.423 39.000 -0.142 0.000 1.159 3 F HN 0.454 nan 8.300 nan 0.000 0.595 4 E N 1.889 122.183 120.200 0.157 0.000 2.277 4 E HA 0.147 4.500 4.350 0.004 0.000 0.274 4 E C 1.006 177.621 176.600 0.025 0.000 1.022 4 E CA -0.406 56.056 56.400 0.104 0.000 0.853 4 E CB 1.148 30.880 29.700 0.053 0.000 1.086 4 E HN 0.574 nan 8.360 nan 0.000 0.397 5 R N 1.716 122.231 120.500 0.026 0.000 2.154 5 R HA -0.226 4.117 4.340 0.004 0.000 0.236 5 R C 1.879 178.121 176.300 -0.097 0.000 1.121 5 R CA 2.637 58.688 56.100 -0.082 0.000 0.915 5 R CB -0.584 29.774 30.300 0.097 0.000 0.856 5 R HN 0.608 nan 8.270 nan 0.000 0.431 6 c N 0.679 119.269 118.600 -0.017 0.000 2.422 6 c HA -0.058 4.515 4.570 0.004 0.000 0.279 6 c C 2.606 176.690 174.090 -0.010 0.000 1.305 6 c CA 0.902 57.226 56.329 -0.009 0.000 1.757 6 c CB -0.979 41.537 42.510 0.010 0.000 1.962 6 c HN 0.679 nan 8.230 nan 0.000 0.499 7 E N 0.650 120.859 120.200 0.016 0.000 2.058 7 E HA -0.259 4.094 4.350 0.004 0.000 0.194 7 E C 2.060 178.701 176.600 0.068 0.000 0.997 7 E CA 1.350 57.790 56.400 0.067 0.000 0.801 7 E CB -0.227 29.542 29.700 0.115 0.000 0.746 7 E HN 0.525 nan 8.360 nan 0.000 0.450 8 L N 0.969 122.180 121.223 -0.020 0.000 2.056 8 L HA -0.051 4.292 4.340 0.004 0.000 0.207 8 L C 2.345 179.060 176.870 -0.259 0.000 1.078 8 L CA 2.201 56.849 54.840 -0.321 0.000 0.749 8 L CB -0.835 40.835 42.059 -0.648 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.242 122.479 122.820 -0.164 0.000 1.908 9 A HA -0.247 4.075 4.320 0.004 0.000 0.218 9 A C 2.441 179.990 177.584 -0.058 0.000 1.181 9 A CA 2.032 54.020 52.037 -0.082 0.000 0.627 9 A CB -0.582 18.406 19.000 -0.020 0.000 0.818 9 A HN 0.533 nan 8.150 nan 0.000 0.445 10 R N -1.229 119.246 120.500 -0.041 0.000 2.090 10 R HA -0.054 4.288 4.340 0.004 0.000 0.228 10 R C 2.229 178.506 176.300 -0.039 0.000 1.110 10 R CA 1.577 57.663 56.100 -0.024 0.000 0.973 10 R CB -0.636 29.662 30.300 -0.003 0.000 0.869 10 R HN 0.535 nan 8.270 nan 0.000 0.440 11 T N 1.756 116.277 114.554 -0.056 0.000 2.746 11 T HA -0.097 4.255 4.350 0.004 0.000 0.267 11 T C 1.886 176.513 174.700 -0.121 0.000 1.039 11 T CA 1.040 63.101 62.100 -0.066 0.000 1.142 11 T CB -0.110 68.714 68.868 -0.073 0.000 0.866 11 T HN 0.128 nan 8.240 nan 0.000 0.444 12 L N 0.442 121.565 121.223 -0.167 0.000 2.056 12 L HA -0.065 4.277 4.340 0.004 0.000 0.207 12 L C 2.706 179.498 176.870 -0.131 0.000 1.078 12 L CA 1.320 56.050 54.840 -0.183 0.000 0.749 12 L CB -0.422 41.528 42.059 -0.182 0.000 0.901 12 L HN 0.201 nan 8.230 nan 0.000 0.433 13 K N 0.347 120.704 120.400 -0.073 0.000 2.009 13 K HA -0.198 4.125 4.320 0.004 0.000 0.210 13 K C 2.291 178.867 176.600 -0.039 0.000 1.049 13 K CA 1.418 57.684 56.287 -0.034 0.000 0.929 13 K CB -0.031 32.465 32.500 -0.006 0.000 0.714 13 K HN 0.132 nan 8.250 nan 0.000 0.440 14 R N 0.313 120.789 120.500 -0.039 0.000 2.139 14 R HA -0.132 4.211 4.340 0.004 0.000 0.243 14 R C 2.047 178.318 176.300 -0.048 0.000 1.145 14 R CA 1.316 57.397 56.100 -0.032 0.000 0.976 14 R CB -0.298 29.987 30.300 -0.025 0.000 0.866 14 R HN 0.284 nan 8.270 nan 0.000 0.449 15 L N -0.286 120.888 121.223 -0.080 0.000 2.599 15 L HA 0.127 4.469 4.340 0.004 0.000 0.230 15 L C 0.948 177.739 176.870 -0.131 0.000 1.141 15 L CA 0.344 55.118 54.840 -0.109 0.000 0.877 15 L CB 0.166 42.138 42.059 -0.145 0.000 1.009 15 L HN 0.445 nan 8.230 nan 0.000 0.447 16 G N -0.577 108.169 108.800 -0.090 0.000 2.149 16 G HA2 -0.269 3.694 3.960 0.004 0.000 0.235 16 G HA3 -0.269 3.694 3.960 0.004 0.000 0.235 16 G C 0.727 175.591 174.900 -0.060 0.000 1.018 16 G CA 0.156 45.226 45.100 -0.050 0.000 0.728 16 G HN 0.127 nan 8.290 nan 0.000 0.508 17 M N 0.190 119.711 119.600 -0.132 0.000 2.476 17 M HA 0.147 4.630 4.480 0.004 0.000 0.262 17 M C 0.892 177.287 176.300 0.159 0.000 1.111 17 M CA 0.142 55.332 55.300 -0.182 0.000 1.127 17 M CB -0.432 31.808 32.600 -0.599 0.000 1.376 17 M HN 0.249 nan 8.290 nan 0.000 0.465 18 D N 1.575 122.051 120.400 0.127 0.000 2.359 18 D HA 0.215 4.857 4.640 0.004 0.000 0.273 18 D C 1.131 177.542 176.300 0.186 0.000 1.362 18 D CA 1.103 55.205 54.000 0.170 0.000 1.010 18 D CB -0.021 40.838 40.800 0.098 0.000 1.090 18 D HN 0.610 nan 8.370 nan 0.000 0.521 19 G N 3.814 112.751 108.800 0.228 0.000 2.143 19 G HA2 -0.340 3.622 3.960 0.004 0.000 0.249 19 G HA3 -0.340 3.622 3.960 0.004 0.000 0.249 19 G C 0.289 175.287 174.900 0.163 0.000 0.981 19 G CA 0.148 45.339 45.100 0.151 0.000 0.665 19 G HN 0.603 nan 8.290 nan 0.000 0.528 20 Y N 2.375 122.783 120.300 0.181 0.000 2.677 20 Y HA 0.343 4.895 4.550 0.004 0.000 0.335 20 Y C 1.417 177.394 175.900 0.128 0.000 1.162 20 Y CA 0.356 58.548 58.100 0.153 0.000 1.483 20 Y CB 0.356 38.926 38.460 0.184 0.000 1.209 20 Y HN 0.355 nan 8.280 nan 0.000 0.528 21 R N 4.058 124.269 120.500 -0.481 0.000 3.516 21 R HA -0.200 4.142 4.340 0.004 0.000 0.271 21 R C 1.019 177.229 176.300 -0.150 0.000 1.098 21 R CA 0.923 56.823 56.100 -0.332 0.000 0.732 21 R CB -2.312 27.786 30.300 -0.337 0.000 1.152 21 R HN 1.455 nan 8.270 nan 0.000 0.455 22 G N -0.667 108.076 108.800 -0.095 0.000 2.168 22 G HA2 -0.333 3.629 3.960 0.004 0.000 0.263 22 G HA3 -0.333 3.629 3.960 0.004 0.000 0.263 22 G C 0.282 175.139 174.900 -0.070 0.000 0.977 22 G CA 0.421 45.482 45.100 -0.065 0.000 0.659 22 G HN 0.447 nan 8.290 nan 0.000 0.533 23 I N 2.374 122.906 120.570 -0.064 0.000 2.304 23 I HA 0.392 4.565 4.170 0.004 0.000 0.291 23 I C 1.206 177.298 176.117 -0.043 0.000 1.018 23 I CA -0.249 60.938 61.300 -0.188 0.000 1.260 23 I CB 1.454 39.150 38.000 -0.507 0.000 1.390 23 I HN 0.315 nan 8.210 nan 0.000 0.475 24 S N 5.501 121.174 115.700 -0.045 0.000 2.589 24 S HA 0.114 4.586 4.470 0.004 0.000 0.265 24 S C 0.918 175.603 174.600 0.142 0.000 1.342 24 S CA -0.581 57.657 58.200 0.064 0.000 1.005 24 S CB 1.141 64.376 63.200 0.058 0.000 0.909 24 S HN 0.580 nan 8.310 nan 0.000 0.555 25 L N 1.868 123.219 121.223 0.212 0.000 2.093 25 L HA 0.092 4.434 4.340 0.004 0.000 0.208 25 L C 2.703 179.704 176.870 0.218 0.000 1.085 25 L CA 2.227 57.233 54.840 0.276 0.000 0.755 25 L CB -1.596 40.567 42.059 0.174 0.000 0.904 25 L HN 0.974 nan 8.230 nan 0.000 0.435 26 A N -0.886 122.031 122.820 0.161 0.000 1.972 26 A HA -0.203 4.119 4.320 0.004 0.000 0.219 26 A C 2.127 179.768 177.584 0.095 0.000 1.169 26 A CA 1.715 53.851 52.037 0.166 0.000 0.635 26 A CB -0.639 18.477 19.000 0.192 0.000 0.810 26 A HN 0.564 nan 8.150 nan 0.000 0.446 27 N N -1.009 117.733 118.700 0.071 0.000 2.142 27 N HA -0.166 4.576 4.740 0.004 0.000 0.186 27 N C 1.623 177.127 175.510 -0.011 0.000 1.023 27 N CA 1.389 54.478 53.050 0.065 0.000 0.852 27 N CB -0.365 38.107 38.487 -0.025 0.000 0.998 27 N HN 0.777 nan 8.380 nan 0.000 0.424 28 W N 1.136 122.434 121.300 -0.003 0.000 2.381 28 W HA 0.009 4.671 4.660 0.003 0.000 0.301 28 W C 2.423 178.942 176.519 -0.001 0.000 1.205 28 W CA 0.141 57.456 57.345 -0.049 0.000 1.285 28 W CB -0.126 29.303 29.460 -0.051 0.000 1.133 28 W HN 0.002 nan 8.180 nan 0.000 0.521 29 M N -0.778 118.937 119.600 0.192 0.000 2.117 29 M HA -0.199 4.284 4.480 0.004 0.000 0.262 29 M C 2.218 178.424 176.300 -0.157 0.000 1.065 29 M CA 1.246 56.588 55.300 0.070 0.000 1.114 29 M CB -1.954 30.704 32.600 0.098 0.000 1.361 29 M HN 0.202 nan 8.290 nan 0.000 0.408 30 c N 0.671 118.983 118.600 -0.480 0.000 2.429 30 c HA -0.164 4.408 4.570 0.004 0.000 0.277 30 c C 2.819 176.878 174.090 -0.053 0.000 1.262 30 c CA 0.892 56.829 56.329 -0.652 0.000 1.733 30 c CB -1.260 40.989 42.510 -0.435 0.000 2.010 30 c HN 0.524 nan 8.230 nan 0.000 0.483 31 L N 2.137 123.410 121.223 0.084 0.000 1.994 31 L HA 0.043 4.386 4.340 0.004 0.000 0.208 31 L C 2.693 179.636 176.870 0.122 0.000 1.071 31 L CA 2.770 57.684 54.840 0.122 0.000 0.745 31 L CB -1.129 40.914 42.059 -0.026 0.000 0.892 31 L HN 0.347 nan 8.230 nan 0.000 0.431 32 A N -0.600 122.333 122.820 0.189 0.000 1.908 32 A HA -0.286 4.036 4.320 0.004 0.000 0.218 32 A C 2.349 179.958 177.584 0.042 0.000 1.181 32 A CA 2.127 54.242 52.037 0.131 0.000 0.627 32 A CB -0.688 18.381 19.000 0.115 0.000 0.818 32 A HN 0.492 nan 8.150 nan 0.000 0.445 33 K N -0.860 119.521 120.400 -0.032 0.000 2.009 33 K HA -0.179 4.143 4.320 0.004 0.000 0.210 33 K C 1.588 177.883 176.600 -0.510 0.000 1.049 33 K CA 1.994 57.974 56.287 -0.511 0.000 0.929 33 K CB -0.592 31.650 32.500 -0.430 0.000 0.714 33 K HN 0.637 nan 8.250 nan 0.000 0.440 34 W N 1.009 122.267 121.300 -0.070 0.000 2.584 34 W HA 0.020 4.681 4.660 0.001 0.000 0.264 34 W C 2.027 178.542 176.519 -0.007 0.000 1.264 34 W CA 0.258 57.583 57.345 -0.034 0.000 1.306 34 W CB 0.253 29.701 29.460 -0.020 0.000 1.110 34 W HN 0.133 nan 8.180 nan 0.000 0.606 35 E N -0.511 119.782 120.200 0.155 0.000 2.112 35 E HA -0.092 4.261 4.350 0.004 0.000 0.190 35 E C 1.887 178.535 176.600 0.080 0.000 0.979 35 E CA 1.716 58.201 56.400 0.140 0.000 0.814 35 E CB -0.247 29.531 29.700 0.131 0.000 0.762 35 E HN 0.321 nan 8.360 nan 0.000 0.460 36 S N -2.638 113.063 115.700 0.002 0.000 2.820 36 S HA 0.304 4.776 4.470 0.004 0.000 0.265 36 S C 1.232 175.778 174.600 -0.090 0.000 1.043 36 S CA 0.439 58.629 58.200 -0.017 0.000 1.245 36 S CB 0.891 64.092 63.200 0.003 0.000 1.187 36 S HN 0.221 nan 8.310 nan 0.000 0.673 37 G N 1.516 110.178 108.800 -0.231 0.000 2.221 37 G HA2 -0.324 3.639 3.960 0.004 0.000 0.265 37 G HA3 -0.324 3.639 3.960 0.004 0.000 0.265 37 G C 0.295 175.013 174.900 -0.303 0.000 1.041 37 G CA 0.117 44.976 45.100 -0.403 0.000 0.807 37 G HN 1.066 nan 8.290 nan 0.000 0.502 38 Y N -3.127 117.134 120.300 -0.065 0.000 4.490 38 Y HA -0.264 4.290 4.550 0.006 0.000 0.233 38 Y C 1.041 176.971 175.900 0.050 0.000 1.101 38 Y CA 0.381 58.462 58.100 -0.032 0.000 2.010 38 Y CB -1.728 36.755 38.460 0.038 0.000 1.622 38 Y HN 0.597 nan 8.280 nan 0.000 0.675 39 N N 1.476 120.251 118.700 0.125 0.000 2.439 39 N HA 0.175 4.918 4.740 0.004 0.000 0.249 39 N C 0.892 176.448 175.510 0.077 0.000 1.003 39 N CA 0.424 53.533 53.050 0.099 0.000 0.942 39 N CB 1.212 39.727 38.487 0.046 0.000 1.115 39 N HN 0.215 nan 8.380 nan 0.000 0.505 40 T N 1.148 115.766 114.554 0.107 0.000 3.007 40 T HA -0.041 4.312 4.350 0.004 0.000 0.270 40 T C 1.265 176.011 174.700 0.076 0.000 1.107 40 T CA 0.992 63.143 62.100 0.084 0.000 1.118 40 T CB -0.055 68.883 68.868 0.116 0.000 0.889 40 T HN 0.476 nan 8.240 nan 0.000 0.506 41 R N 0.918 121.458 120.500 0.067 0.000 2.334 41 R HA 0.495 4.838 4.340 0.004 0.000 0.216 41 R C 0.957 177.297 176.300 0.066 0.000 0.905 41 R CA 0.059 56.201 56.100 0.069 0.000 1.064 41 R CB 0.061 30.390 30.300 0.049 0.000 1.046 41 R HN 0.457 nan 8.270 nan 0.000 0.508 42 A N 1.845 124.700 122.820 0.059 0.000 2.565 42 A HA 0.132 4.454 4.320 0.004 0.000 0.237 42 A C 0.375 177.983 177.584 0.040 0.000 1.053 42 A CA 0.596 52.661 52.037 0.046 0.000 0.755 42 A CB 0.098 19.124 19.000 0.045 0.000 0.980 42 A HN 0.288 nan 8.150 nan 0.000 0.506 43 T N -0.196 114.361 114.554 0.006 0.000 2.956 43 T HA 0.587 4.939 4.350 0.004 0.000 0.312 43 T C -0.993 173.682 174.700 -0.041 0.000 1.151 43 T CA -0.855 61.204 62.100 -0.070 0.000 1.024 43 T CB 1.481 70.285 68.868 -0.106 0.000 1.140 43 T HN 0.743 nan 8.240 nan 0.000 0.473 44 N N 1.107 119.769 118.700 -0.063 0.000 2.480 44 N HA 0.356 5.098 4.740 0.004 0.000 0.289 44 N C -1.780 173.743 175.510 0.021 0.000 1.073 44 N CA -0.712 52.341 53.050 0.004 0.000 0.885 44 N CB 1.353 39.856 38.487 0.027 0.000 1.421 44 N HN 0.818 nan 8.380 nan 0.000 0.503 45 Y N 3.138 123.401 120.300 -0.063 0.000 2.304 45 Y HA 0.421 4.973 4.550 0.003 0.000 0.328 45 Y C -0.446 175.445 175.900 -0.015 0.000 1.123 45 Y CA -0.495 57.576 58.100 -0.049 0.000 1.218 45 Y CB 0.752 39.191 38.460 -0.036 0.000 1.207 45 Y HN 0.473 nan 8.280 nan 0.000 0.495 46 N N 5.947 124.243 118.700 -0.675 0.000 2.609 46 N HA 0.199 4.941 4.740 0.004 0.000 0.234 46 N C 0.354 175.338 175.510 -0.877 0.000 1.001 46 N CA 0.230 52.964 53.050 -0.527 0.000 0.926 46 N CB 1.726 40.054 38.487 -0.264 0.000 1.130 46 N HN 0.891 nan 8.380 nan 0.000 0.510 47 A N 2.158 124.547 122.820 -0.717 0.000 1.978 47 A HA -0.102 4.221 4.320 0.004 0.000 0.220 47 A C 2.109 179.566 177.584 -0.212 0.000 1.170 47 A CA 1.970 53.752 52.037 -0.425 0.000 0.636 47 A CB -0.703 18.263 19.000 -0.056 0.000 0.810 47 A HN 0.612 nan 8.150 nan 0.000 0.448 48 G N 0.464 109.160 108.800 -0.174 0.000 2.476 48 G HA2 -0.271 3.692 3.960 0.004 0.000 0.218 48 G HA3 -0.271 3.692 3.960 0.004 0.000 0.218 48 G C 1.069 175.918 174.900 -0.085 0.000 1.164 48 G CA 1.485 46.528 45.100 -0.095 0.000 0.768 48 G HN 0.719 nan 8.290 nan 0.000 0.560 49 D N -1.440 118.887 120.400 -0.121 0.000 2.513 49 D HA 0.056 4.699 4.640 0.004 0.000 0.222 49 D C 0.806 177.058 176.300 -0.081 0.000 1.210 49 D CA -0.511 53.439 54.000 -0.084 0.000 0.825 49 D CB -0.286 40.471 40.800 -0.070 0.000 1.037 49 D HN 0.321 nan 8.370 nan 0.000 0.506 50 R N 0.044 120.474 120.500 -0.117 0.000 3.531 50 R HA -0.145 4.198 4.340 0.004 0.000 0.280 50 R C -0.169 176.179 176.300 0.079 0.000 1.130 50 R CA 0.973 57.093 56.100 0.033 0.000 0.757 50 R CB -2.907 27.459 30.300 0.111 0.000 1.218 50 R HN 0.504 nan 8.270 nan 0.000 0.454 51 S N -1.359 114.305 115.700 -0.061 0.000 2.689 51 S HA 0.788 5.261 4.470 0.004 0.000 0.306 51 S C -0.025 174.613 174.600 0.063 0.000 1.104 51 S CA -0.635 57.580 58.200 0.026 0.000 0.973 51 S CB 2.940 66.115 63.200 -0.042 0.000 1.121 51 S HN 0.102 nan 8.310 nan 0.000 0.523 52 T N 1.480 116.111 114.554 0.128 0.000 2.912 52 T HA 0.505 4.857 4.350 0.004 0.000 0.299 52 T C -1.823 172.846 174.700 -0.051 0.000 1.052 52 T CA -0.732 61.377 62.100 0.014 0.000 0.996 52 T CB 1.447 70.262 68.868 -0.088 0.000 1.070 52 T HN 0.636 nan 8.240 nan 0.000 0.465 53 D N 1.700 122.025 120.400 -0.124 0.000 2.198 53 D HA 0.399 5.042 4.640 0.004 0.000 0.245 53 D C -0.887 175.324 176.300 -0.149 0.000 1.079 53 D CA -0.021 53.993 54.000 0.025 0.000 0.854 53 D CB 1.207 42.069 40.800 0.103 0.000 1.148 53 D HN 0.433 nan 8.370 nan 0.000 0.456 54 Y N 0.256 120.664 120.300 0.180 0.000 2.446 54 Y HA 0.502 5.055 4.550 0.006 0.000 0.345 54 Y C 1.170 177.158 175.900 0.147 0.000 0.984 54 Y CA -0.365 57.824 58.100 0.149 0.000 1.058 54 Y CB 2.192 40.733 38.460 0.137 0.000 1.220 54 Y HN 0.646 nan 8.280 nan 0.000 0.455 55 G N 1.840 110.793 108.800 0.255 0.000 2.693 55 G HA2 -0.304 3.658 3.960 0.004 0.000 0.226 55 G HA3 -0.304 3.658 3.960 0.004 0.000 0.226 55 G C 0.561 175.502 174.900 0.067 0.000 1.354 55 G CA -0.024 45.168 45.100 0.153 0.000 0.873 55 G HN 0.885 nan 8.290 nan 0.000 0.562 56 I N -0.536 119.993 120.570 -0.069 0.000 2.454 56 I HA 0.077 4.249 4.170 0.004 0.000 0.254 56 I C 2.008 177.950 176.117 -0.291 0.000 1.156 56 I CA 1.672 62.828 61.300 -0.240 0.000 1.433 56 I CB -0.149 37.577 38.000 -0.457 0.000 1.082 56 I HN 0.411 nan 8.210 nan 0.000 0.432 57 F N 0.227 120.215 119.950 0.062 0.000 2.695 57 F HA 0.190 4.719 4.527 0.004 0.000 0.303 57 F C 0.626 176.559 175.800 0.221 0.000 1.091 57 F CA -0.487 57.533 58.000 0.033 0.000 1.300 57 F CB 0.287 39.307 39.000 0.033 0.000 1.071 57 F HN -0.038 nan 8.300 nan 0.000 0.578 58 Q N 1.214 121.229 119.800 0.359 0.000 2.439 58 Q HA -0.207 4.135 4.340 0.004 0.000 0.325 58 Q C -0.316 175.971 176.000 0.479 0.000 1.372 58 Q CA 0.645 56.664 55.803 0.360 0.000 0.909 58 Q CB -1.959 26.959 28.738 0.299 0.000 1.167 58 Q HN 0.518 nan 8.270 nan 0.000 0.418 59 I N 1.165 122.026 120.570 0.485 0.000 2.496 59 I HA 0.041 4.213 4.170 0.004 0.000 0.285 59 I C 1.308 177.693 176.117 0.446 0.000 1.080 59 I CA 0.090 61.650 61.300 0.433 0.000 1.404 59 I CB 0.495 38.710 38.000 0.358 0.000 1.403 59 I HN 0.148 nan 8.210 nan 0.000 0.539 60 N N 3.913 122.894 118.700 0.469 0.000 2.514 60 N HA 0.001 4.743 4.740 0.004 0.000 0.277 60 N C 1.033 176.785 175.510 0.403 0.000 1.126 60 N CA -0.031 53.275 53.050 0.426 0.000 0.978 60 N CB 1.250 39.965 38.487 0.381 0.000 1.106 60 N HN 0.715 nan 8.380 nan 0.000 0.461 61 S N 3.427 119.308 115.700 0.302 0.000 2.481 61 S HA -0.106 4.367 4.470 0.004 0.000 0.231 61 S C 1.763 176.351 174.600 -0.020 0.000 0.996 61 S CA 0.383 58.702 58.200 0.197 0.000 0.942 61 S CB -0.019 63.355 63.200 0.290 0.000 0.768 61 S HN 0.708 nan 8.310 nan 0.000 0.520 62 R N 0.229 120.617 120.500 -0.187 0.000 2.096 62 R HA -0.078 4.264 4.340 0.004 0.000 0.235 62 R C 1.074 176.953 176.300 -0.702 0.000 1.127 62 R CA 1.838 57.600 56.100 -0.563 0.000 0.968 62 R CB -0.169 29.548 30.300 -0.972 0.000 0.861 62 R HN 0.669 nan 8.270 nan 0.000 0.440 63 Y N -4.155 115.969 120.300 -0.293 0.000 2.494 63 Y HA 0.200 4.752 4.550 0.004 0.000 0.271 63 Y C 1.171 176.633 175.900 -0.730 0.000 1.113 63 Y CA -0.733 56.986 58.100 -0.636 0.000 1.240 63 Y CB -0.076 37.750 38.460 -1.057 0.000 1.268 63 Y HN -0.002 nan 8.280 nan 0.000 0.510 64 W N 0.398 121.774 121.300 0.127 0.000 2.640 64 W HA 0.287 4.949 4.660 0.004 0.000 0.271 64 W C 0.553 177.072 176.519 -0.001 0.000 1.218 64 W CA 0.079 57.456 57.345 0.055 0.000 1.382 64 W CB 0.199 29.707 29.460 0.080 0.000 1.067 64 W HN 0.018 nan 8.180 nan 0.000 0.590 65 c N -0.376 118.335 118.600 0.185 0.000 2.994 65 c HA 0.676 5.249 4.570 0.004 0.000 0.304 65 c C -0.598 173.485 174.090 -0.012 0.000 1.273 65 c CA -1.340 55.024 56.329 0.058 0.000 1.537 65 c CB 0.977 43.505 42.510 0.030 0.000 2.001 65 c HN 0.185 nan 8.230 nan 0.000 0.471 66 N N 0.881 119.551 118.700 -0.050 0.000 2.425 66 N HA 0.463 5.205 4.740 0.004 0.000 0.268 66 N C 0.055 175.525 175.510 -0.068 0.000 0.991 66 N CA -0.125 52.896 53.050 -0.049 0.000 0.931 66 N CB 1.052 39.514 38.487 -0.042 0.000 1.130 66 N HN 0.845 nan 8.380 nan 0.000 0.493 67 D N 2.109 122.489 120.400 -0.035 0.000 2.433 67 D HA 0.195 4.837 4.640 0.004 0.000 0.211 67 D C 1.173 177.482 176.300 0.015 0.000 1.114 67 D CA 0.174 54.162 54.000 -0.019 0.000 0.837 67 D CB -0.349 40.488 40.800 0.061 0.000 0.984 67 D HN 0.684 nan 8.370 nan 0.000 0.505 68 G N 1.947 110.750 108.800 0.006 0.000 2.196 68 G HA2 -0.412 3.550 3.960 0.004 0.000 0.268 68 G HA3 -0.412 3.550 3.960 0.004 0.000 0.268 68 G C 0.818 175.728 174.900 0.017 0.000 0.975 68 G CA 0.954 46.059 45.100 0.007 0.000 0.648 68 G HN 0.638 nan 8.290 nan 0.000 0.538 69 K N -0.578 119.843 120.400 0.035 0.000 2.506 69 K HA 0.399 4.722 4.320 0.004 0.000 0.204 69 K C -0.140 176.493 176.600 0.055 0.000 1.045 69 K CA 0.097 56.408 56.287 0.041 0.000 1.074 69 K CB 0.578 33.103 32.500 0.042 0.000 0.842 69 K HN 0.149 nan 8.250 nan 0.000 0.514 70 T N 3.628 118.207 114.554 0.042 0.000 2.756 70 T HA 0.309 4.662 4.350 0.004 0.000 0.290 70 T C -2.698 171.995 174.700 -0.012 0.000 0.985 70 T CA -1.662 60.454 62.100 0.027 0.000 0.955 70 T CB 1.452 70.329 68.868 0.015 0.000 0.930 70 T HN 0.018 nan 8.240 nan 0.000 0.451 71 P HA 0.187 nan 4.420 nan 0.000 0.261 71 P C 1.065 178.335 177.300 -0.050 0.000 1.183 71 P CA 0.614 63.700 63.100 -0.023 0.000 0.761 71 P CB 0.136 31.828 31.700 -0.014 0.000 0.785 72 G N 2.416 111.190 108.800 -0.044 0.000 2.296 72 G HA2 -0.166 3.797 3.960 0.004 0.000 0.282 72 G HA3 -0.166 3.797 3.960 0.004 0.000 0.282 72 G C 0.498 175.346 174.900 -0.087 0.000 1.014 72 G CA 0.109 45.177 45.100 -0.055 0.000 0.812 72 G HN 0.851 nan 8.290 nan 0.000 0.508 73 A N -1.220 121.540 122.820 -0.100 0.000 2.304 73 A HA 0.867 5.189 4.320 0.004 0.000 0.271 73 A C 0.849 178.361 177.584 -0.121 0.000 1.091 73 A CA 0.249 52.196 52.037 -0.149 0.000 0.812 73 A CB 1.105 20.021 19.000 -0.140 0.000 1.056 73 A HN 1.815 nan 8.150 nan 0.000 0.489 74 V N -0.969 118.855 119.914 -0.151 0.000 3.234 74 V HA 0.756 4.879 4.120 0.004 0.000 0.317 74 V C -0.202 175.797 176.094 -0.157 0.000 1.147 74 V CA -0.849 61.370 62.300 -0.135 0.000 1.037 74 V CB 1.915 33.660 31.823 -0.130 0.000 1.148 74 V HN 0.822 nan 8.190 nan 0.000 0.455 75 N N -0.124 118.459 118.700 -0.196 0.000 2.752 75 N HA 0.521 5.263 4.740 0.004 0.000 0.260 75 N C 0.484 175.737 175.510 -0.427 0.000 1.562 75 N CA 0.227 53.136 53.050 -0.236 0.000 0.788 75 N CB 0.979 39.340 38.487 -0.210 0.000 1.192 75 N HN 0.998 nan 8.380 nan 0.000 0.503 76 A N 0.156 122.833 122.820 -0.238 0.000 1.972 76 A HA -0.095 4.227 4.320 0.004 0.000 0.219 76 A C 1.820 179.445 177.584 0.068 0.000 1.169 76 A CA 1.221 53.193 52.037 -0.109 0.000 0.635 76 A CB -0.421 18.531 19.000 -0.080 0.000 0.810 76 A HN 0.643 nan 8.150 nan 0.000 0.446 77 c N -2.039 116.644 118.600 0.139 0.000 2.618 77 c HA 0.250 4.822 4.570 0.004 0.000 0.264 77 c C 0.597 174.785 174.090 0.164 0.000 1.334 77 c CA 0.017 56.462 56.329 0.195 0.000 1.731 77 c CB -1.867 40.766 42.510 0.204 0.000 1.852 77 c HN 0.786 nan 8.230 nan 0.000 0.566 78 H N -0.496 118.629 119.070 0.092 0.000 2.672 78 H HA -0.132 4.426 4.556 0.004 0.000 0.325 78 H C -0.549 174.805 175.328 0.043 0.000 1.158 78 H CA 0.577 56.657 56.048 0.054 0.000 1.134 78 H CB -1.602 28.186 29.762 0.044 0.000 1.553 78 H HN 0.470 nan 8.280 nan 0.000 0.419 79 L N -0.250 121.010 121.223 0.062 0.000 2.434 79 L HA 0.416 4.758 4.340 0.004 0.000 0.260 79 L C 0.269 177.137 176.870 -0.002 0.000 0.983 79 L CA -0.941 53.925 54.840 0.044 0.000 0.820 79 L CB 2.192 44.281 42.059 0.051 0.000 1.361 79 L HN 0.240 nan 8.230 nan 0.000 0.410 80 S N -0.118 115.572 115.700 -0.017 0.000 2.564 80 S HA 0.066 4.539 4.470 0.004 0.000 0.278 80 S C 1.124 175.653 174.600 -0.119 0.000 1.333 80 S CA -0.632 57.533 58.200 -0.058 0.000 1.048 80 S CB 0.928 64.103 63.200 -0.042 0.000 0.900 80 S HN 0.727 nan 8.310 nan 0.000 0.505 81 c N 3.631 122.085 118.600 -0.243 0.000 2.409 81 c HA -0.030 4.542 4.570 0.004 0.000 0.284 81 c C 3.031 176.883 174.090 -0.397 0.000 1.354 81 c CA 1.027 57.053 56.329 -0.506 0.000 1.787 81 c CB -1.917 39.877 42.510 -1.194 0.000 1.900 81 c HN 1.007 nan 8.230 nan 0.000 0.520 82 S N 1.043 116.613 115.700 -0.218 0.000 2.400 82 S HA -0.144 4.329 4.470 0.004 0.000 0.232 82 S C 2.020 176.599 174.600 -0.035 0.000 1.025 82 S CA 1.491 59.641 58.200 -0.083 0.000 0.993 82 S CB -0.250 62.925 63.200 -0.042 0.000 0.808 82 S HN 0.646 nan 8.310 nan 0.000 0.478 83 A N 1.076 123.874 122.820 -0.038 0.000 2.019 83 A HA 0.110 4.432 4.320 0.004 0.000 0.219 83 A C 1.897 179.495 177.584 0.022 0.000 1.164 83 A CA 1.106 53.142 52.037 -0.001 0.000 0.644 83 A CB -0.566 18.437 19.000 0.006 0.000 0.805 83 A HN 0.614 nan 8.150 nan 0.000 0.449 84 L N -0.892 120.343 121.223 0.021 0.000 2.612 84 L HA 0.164 4.506 4.340 0.004 0.000 0.230 84 L C 0.949 177.888 176.870 0.114 0.000 1.140 84 L CA 0.090 54.981 54.840 0.084 0.000 0.896 84 L CB -0.121 42.019 42.059 0.135 0.000 1.065 84 L HN 0.325 nan 8.230 nan 0.000 0.447 85 L N -0.968 120.309 121.223 0.089 0.000 2.959 85 L HA 0.216 4.558 4.340 0.004 0.000 0.259 85 L C 0.534 177.444 176.870 0.068 0.000 1.185 85 L CA -0.126 54.776 54.840 0.104 0.000 0.998 85 L CB 0.329 42.464 42.059 0.127 0.000 1.337 85 L HN 0.276 nan 8.230 nan 0.000 0.555 86 Q N 0.090 119.922 119.800 0.054 0.000 2.368 86 Q HA 0.030 4.373 4.340 0.004 0.000 0.237 86 Q C 0.148 176.178 176.000 0.049 0.000 0.987 86 Q CA -0.406 55.422 55.803 0.041 0.000 0.896 86 Q CB 1.347 30.105 28.738 0.033 0.000 1.241 86 Q HN 0.013 nan 8.270 nan 0.000 0.485 87 D N 0.308 120.726 120.400 0.030 0.000 2.178 87 D HA -0.109 4.533 4.640 0.004 0.000 0.202 87 D C 0.206 176.551 176.300 0.075 0.000 0.974 87 D CA 0.924 54.937 54.000 0.021 0.000 0.841 87 D CB 0.068 40.844 40.800 -0.040 0.000 0.953 87 D HN 0.371 nan 8.370 nan 0.000 0.478 88 N N 1.275 120.009 118.700 0.057 0.000 2.420 88 N HA 0.006 4.749 4.740 0.004 0.000 0.262 88 N C 0.955 176.507 175.510 0.069 0.000 1.144 88 N CA -0.090 53.003 53.050 0.071 0.000 0.952 88 N CB 0.764 39.272 38.487 0.035 0.000 1.081 88 N HN 0.141 nan 8.380 nan 0.000 0.480 89 I N 1.576 122.193 120.570 0.079 0.000 3.735 89 I HA 0.140 4.313 4.170 0.004 0.000 0.310 89 I C 1.617 177.725 176.117 -0.015 0.000 1.270 89 I CA -0.164 61.140 61.300 0.007 0.000 1.207 89 I CB -0.030 37.911 38.000 -0.100 0.000 1.013 89 I HN 0.337 nan 8.210 nan 0.000 0.452 90 A N 2.051 124.866 122.820 -0.008 0.000 1.892 90 A HA -0.232 4.090 4.320 0.004 0.000 0.218 90 A C 1.981 179.552 177.584 -0.020 0.000 1.188 90 A CA 2.301 54.322 52.037 -0.026 0.000 0.631 90 A CB -0.646 18.343 19.000 -0.018 0.000 0.822 90 A HN 0.510 nan 8.150 nan 0.000 0.447 91 D N -0.193 120.209 120.400 0.004 0.000 2.144 91 D HA -0.021 4.622 4.640 0.004 0.000 0.200 91 D C 2.230 178.551 176.300 0.035 0.000 0.978 91 D CA 1.381 55.390 54.000 0.016 0.000 0.833 91 D CB -0.371 40.445 40.800 0.026 0.000 0.961 91 D HN 0.443 nan 8.370 nan 0.000 0.470 92 A N 0.704 123.558 122.820 0.056 0.000 1.933 92 A HA -0.115 4.207 4.320 0.004 0.000 0.218 92 A C 2.532 180.204 177.584 0.147 0.000 1.175 92 A CA 0.966 53.081 52.037 0.130 0.000 0.628 92 A CB -0.635 18.435 19.000 0.116 0.000 0.814 92 A HN 0.132 nan 8.150 nan 0.000 0.444 93 V N -0.260 119.682 119.914 0.047 0.000 2.358 93 V HA -0.209 3.913 4.120 0.004 0.000 0.246 93 V C 3.049 179.021 176.094 -0.203 0.000 1.047 93 V CA 1.796 64.034 62.300 -0.103 0.000 1.035 93 V CB -1.064 30.654 31.823 -0.175 0.000 0.658 93 V HN 0.610 nan 8.190 nan 0.000 0.452 94 A N -1.234 121.513 122.820 -0.121 0.000 1.908 94 A HA -0.300 4.023 4.320 0.004 0.000 0.218 94 A C 2.408 179.946 177.584 -0.077 0.000 1.181 94 A CA 2.189 54.159 52.037 -0.111 0.000 0.627 94 A CB -1.170 17.803 19.000 -0.045 0.000 0.818 94 A HN 0.603 nan 8.150 nan 0.000 0.445 95 c N -0.925 117.661 118.600 -0.023 0.000 2.466 95 c HA 0.186 4.759 4.570 0.004 0.000 0.278 95 c C 3.182 177.220 174.090 -0.086 0.000 1.288 95 c CA 1.001 57.332 56.329 0.003 0.000 1.722 95 c CB -1.287 41.269 42.510 0.076 0.000 2.017 95 c HN 0.675 nan 8.230 nan 0.000 0.488 96 A N 0.255 123.010 122.820 -0.108 0.000 1.933 96 A HA -0.181 4.142 4.320 0.004 0.000 0.218 96 A C 2.202 179.718 177.584 -0.113 0.000 1.175 96 A CA 1.792 53.739 52.037 -0.150 0.000 0.628 96 A CB -0.547 18.058 19.000 -0.657 0.000 0.814 96 A HN 0.761 nan 8.150 nan 0.000 0.444 97 K N -0.931 119.321 120.400 -0.247 0.000 2.057 97 K HA -0.170 4.153 4.320 0.004 0.000 0.207 97 K C 2.337 178.967 176.600 0.051 0.000 1.049 97 K CA 1.501 57.666 56.287 -0.203 0.000 0.931 97 K CB -0.157 31.994 32.500 -0.582 0.000 0.714 97 K HN 0.336 nan 8.250 nan 0.000 0.440 98 R N 1.425 121.915 120.500 -0.016 0.000 2.091 98 R HA -0.120 4.222 4.340 0.004 0.000 0.238 98 R C 1.878 178.138 176.300 -0.068 0.000 1.136 98 R CA 1.454 57.579 56.100 0.042 0.000 0.959 98 R CB -0.826 29.534 30.300 0.100 0.000 0.856 98 R HN -0.015 nan 8.270 nan 0.000 0.437 99 V N 0.637 120.310 119.914 -0.402 0.000 2.287 99 V HA -0.243 3.879 4.120 0.004 0.000 0.248 99 V C 2.298 178.199 176.094 -0.322 0.000 1.053 99 V CA 1.904 63.687 62.300 -0.861 0.000 1.027 99 V CB -0.721 30.367 31.823 -1.224 0.000 0.646 99 V HN 0.461 nan 8.190 nan 0.000 0.447 100 V N -1.424 118.447 119.914 -0.070 0.000 3.141 100 V HA -0.048 4.074 4.120 0.004 0.000 0.265 100 V C 2.161 178.284 176.094 0.049 0.000 1.126 100 V CA 1.311 63.632 62.300 0.035 0.000 1.141 100 V CB -1.040 30.898 31.823 0.192 0.000 0.743 100 V HN 0.426 nan 8.190 nan 0.000 0.492 101 R N 0.416 120.966 120.500 0.083 0.000 2.276 101 R HA 0.083 4.426 4.340 0.004 0.000 0.203 101 R C 0.283 176.609 176.300 0.044 0.000 1.017 101 R CA 0.423 56.566 56.100 0.071 0.000 1.010 101 R CB -0.154 30.213 30.300 0.112 0.000 0.900 101 R HN 0.546 nan 8.270 nan 0.000 0.469 102 D N 0.143 120.570 120.400 0.046 0.000 2.377 102 D HA 0.045 4.687 4.640 0.004 0.000 0.245 102 D C -1.184 175.115 176.300 -0.002 0.000 1.196 102 D CA -1.832 52.196 54.000 0.046 0.000 0.962 102 D CB 0.491 41.355 40.800 0.107 0.000 1.127 102 D HN -0.138 nan 8.370 nan 0.000 0.471 103 P HA -0.211 nan 4.420 nan 0.000 0.217 103 P C 0.717 177.994 177.300 -0.039 0.000 1.151 103 P CA 1.533 64.618 63.100 -0.023 0.000 0.849 103 P CB 0.302 31.990 31.700 -0.020 0.000 0.787 104 Q N -0.892 118.879 119.800 -0.048 0.000 2.311 104 Q HA 0.146 4.488 4.340 0.004 0.000 0.203 104 Q C 1.466 177.406 176.000 -0.101 0.000 0.954 104 Q CA 0.575 56.341 55.803 -0.062 0.000 0.885 104 Q CB -0.289 28.413 28.738 -0.061 0.000 0.963 104 Q HN 0.292 nan 8.270 nan 0.000 0.471 105 G N 1.609 110.343 108.800 -0.109 0.000 2.547 105 G HA2 -0.373 3.589 3.960 0.004 0.000 0.271 105 G HA3 -0.373 3.589 3.960 0.004 0.000 0.271 105 G C 0.507 175.279 174.900 -0.213 0.000 1.209 105 G CA 0.093 45.102 45.100 -0.153 0.000 0.959 105 G HN 0.312 nan 8.290 nan 0.000 0.563 106 I N 1.673 122.003 120.570 -0.400 0.000 2.530 106 I HA -0.044 4.128 4.170 0.004 0.000 0.257 106 I C 2.614 178.492 176.117 -0.399 0.000 1.179 106 I CA 1.987 62.929 61.300 -0.596 0.000 1.440 106 I CB -0.261 36.941 38.000 -1.331 0.000 1.087 106 I HN 0.491 nan 8.210 nan 0.000 0.440 107 R N 0.208 120.533 120.500 -0.292 0.000 2.328 107 R HA -0.013 4.329 4.340 0.004 0.000 0.207 107 R C 2.219 178.555 176.300 0.061 0.000 1.056 107 R CA 0.721 56.834 56.100 0.022 0.000 1.016 107 R CB -0.456 29.873 30.300 0.049 0.000 0.872 107 R HN 0.453 nan 8.270 nan 0.000 0.471 108 A N 0.741 123.529 122.820 -0.054 0.000 1.978 108 A HA -0.136 4.186 4.320 0.004 0.000 0.220 108 A C 0.404 177.898 177.584 -0.151 0.000 1.170 108 A CA 0.691 52.606 52.037 -0.203 0.000 0.636 108 A CB -0.185 18.498 19.000 -0.528 0.000 0.810 108 A HN 0.302 nan 8.150 nan 0.000 0.448 109 W N 0.118 121.440 121.300 0.036 0.000 2.332 109 W HA 0.376 5.038 4.660 0.004 0.000 0.306 109 W C 0.678 177.292 176.519 0.157 0.000 1.149 109 W CA -0.756 56.655 57.345 0.110 0.000 1.271 109 W CB 1.131 30.672 29.460 0.134 0.000 1.243 109 W HN -0.004 nan 8.180 nan 0.000 0.459 110 V N 3.732 123.829 119.914 0.304 0.000 2.490 110 V HA -0.318 3.804 4.120 0.004 0.000 0.250 110 V C 2.289 178.505 176.094 0.204 0.000 1.061 110 V CA 2.423 64.850 62.300 0.212 0.000 1.064 110 V CB -1.026 30.879 31.823 0.136 0.000 0.670 110 V HN 0.728 nan 8.190 nan 0.000 0.461 111 A N -0.950 122.021 122.820 0.253 0.000 1.972 111 A HA -0.273 4.050 4.320 0.004 0.000 0.219 111 A C 1.932 179.596 177.584 0.132 0.000 1.169 111 A CA 1.812 53.951 52.037 0.170 0.000 0.635 111 A CB -0.799 18.338 19.000 0.227 0.000 0.810 111 A HN 0.759 nan 8.150 nan 0.000 0.446 112 W N 0.692 122.045 121.300 0.088 0.000 2.381 112 W HA -0.124 4.539 4.660 0.004 0.000 0.301 112 W C 2.318 178.830 176.519 -0.012 0.000 1.205 112 W CA 1.752 59.109 57.345 0.020 0.000 1.285 112 W CB -0.086 29.391 29.460 0.027 0.000 1.133 112 W HN 0.242 nan 8.180 nan 0.000 0.521 113 R N -0.009 120.579 120.500 0.146 0.000 2.081 113 R HA -0.164 4.178 4.340 0.004 0.000 0.235 113 R C 1.876 178.051 176.300 -0.209 0.000 1.131 113 R CA 1.702 57.770 56.100 -0.052 0.000 0.960 113 R CB -0.807 29.559 30.300 0.110 0.000 0.856 113 R HN 0.192 nan 8.270 nan 0.000 0.436 114 N N 0.621 119.236 118.700 -0.143 0.000 2.084 114 N HA -0.119 4.624 4.740 0.004 0.000 0.190 114 N C 1.173 176.486 175.510 -0.328 0.000 1.030 114 N CA 1.360 54.293 53.050 -0.195 0.000 0.849 114 N CB -0.001 38.398 38.487 -0.147 0.000 1.012 114 N HN 0.219 nan 8.380 nan 0.000 0.423 115 R N -1.522 118.729 120.500 -0.416 0.000 2.535 115 R HA 0.357 4.699 4.340 0.004 0.000 0.323 115 R C 0.400 176.421 176.300 -0.466 0.000 0.979 115 R CA -0.065 55.692 56.100 -0.572 0.000 1.120 115 R CB 0.531 30.180 30.300 -1.085 0.000 1.306 115 R HN 0.198 nan 8.270 nan 0.000 0.540 116 c N -0.732 117.507 118.600 -0.601 0.000 3.264 116 c HA 0.122 4.694 4.570 0.004 0.000 0.555 116 c C 0.938 174.513 174.090 -0.858 0.000 1.349 116 c CA -0.317 55.608 56.329 -0.673 0.000 2.522 116 c CB 0.139 42.136 42.510 -0.855 0.000 3.588 116 c HN 0.399 nan 8.230 nan 0.000 0.547 117 Q N 2.219 121.231 119.800 -1.315 0.000 2.315 117 Q HA 0.030 4.372 4.340 0.004 0.000 0.289 117 Q C -0.162 175.580 176.000 -0.429 0.000 1.044 117 Q CA 0.882 56.067 55.803 -1.029 0.000 0.920 117 Q CB -0.032 28.164 28.738 -0.904 0.000 1.214 117 Q HN 0.675 nan 8.270 nan 0.000 0.392 118 N N 1.904 120.465 118.700 -0.232 0.000 2.727 118 N HA -0.224 4.519 4.740 0.004 0.000 0.249 118 N C -1.129 174.311 175.510 -0.117 0.000 1.048 118 N CA 0.418 53.395 53.050 -0.121 0.000 0.714 118 N CB -0.309 38.119 38.487 -0.098 0.000 0.959 118 N HN 0.497 nan 8.380 nan 0.000 0.544 119 R N 0.354 120.782 120.500 -0.120 0.000 2.854 119 R HA 0.286 4.629 4.340 0.004 0.000 0.271 119 R C -0.730 175.567 176.300 -0.005 0.000 0.994 119 R CA -0.756 55.301 56.100 -0.071 0.000 0.945 119 R CB 0.915 31.158 30.300 -0.096 0.000 1.194 119 R HN 0.033 nan 8.270 nan 0.000 0.476 120 D N 2.203 122.619 120.400 0.026 0.000 2.393 120 D HA 0.080 4.722 4.640 0.004 0.000 0.232 120 D C 0.711 177.081 176.300 0.117 0.000 1.192 120 D CA -0.144 53.888 54.000 0.054 0.000 0.882 120 D CB 0.953 41.773 40.800 0.035 0.000 1.038 120 D HN 0.347 nan 8.370 nan 0.000 0.499 121 V N 2.090 122.101 119.914 0.163 0.000 3.342 121 V HA 0.248 4.371 4.120 0.004 0.000 0.322 121 V C 1.898 178.168 176.094 0.294 0.000 1.370 121 V CA -0.249 62.250 62.300 0.332 0.000 1.170 121 V CB -0.355 31.652 31.823 0.307 0.000 1.101 121 V HN 0.306 nan 8.190 nan 0.000 0.442 122 R N 1.798 122.387 120.500 0.149 0.000 2.103 122 R HA -0.221 4.121 4.340 0.004 0.000 0.242 122 R C 2.460 178.807 176.300 0.079 0.000 1.142 122 R CA 2.358 58.520 56.100 0.104 0.000 0.960 122 R CB -0.384 29.951 30.300 0.058 0.000 0.858 122 R HN 0.881 nan 8.270 nan 0.000 0.439 123 Q N -0.422 119.379 119.800 0.003 0.000 2.248 123 Q HA -0.237 4.105 4.340 0.004 0.000 0.208 123 Q C 1.289 177.208 176.000 -0.136 0.000 0.984 123 Q CA 1.771 57.506 55.803 -0.113 0.000 0.875 123 Q CB -0.518 28.071 28.738 -0.249 0.000 0.910 123 Q HN 0.451 nan 8.270 nan 0.000 0.433 124 Y N 1.186 121.534 120.300 0.080 0.000 2.293 124 Y HA -0.088 4.464 4.550 0.003 0.000 0.291 124 Y C 2.321 178.260 175.900 0.066 0.000 1.137 124 Y CA 1.294 59.451 58.100 0.094 0.000 1.202 124 Y CB 0.276 38.811 38.460 0.126 0.000 0.990 124 Y HN 0.240 nan 8.280 nan 0.000 0.537 125 V N -3.304 116.720 119.914 0.183 0.000 3.528 125 V HA 0.201 4.323 4.120 0.004 0.000 0.294 125 V C 0.305 176.440 176.094 0.068 0.000 1.404 125 V CA -0.386 61.983 62.300 0.115 0.000 1.065 125 V CB -0.236 31.655 31.823 0.114 0.000 0.904 125 V HN -0.011 nan 8.190 nan 0.000 0.435 126 Q N 1.993 121.824 119.800 0.053 0.000 2.286 126 Q HA 0.280 4.623 4.340 0.004 0.000 0.290 126 Q C 1.474 177.488 176.000 0.025 0.000 1.049 126 Q CA 1.416 57.238 55.803 0.031 0.000 0.923 126 Q CB 0.395 29.141 28.738 0.014 0.000 1.183 126 Q HN 1.033 nan 8.270 nan 0.000 0.383 127 G N 2.071 110.885 108.800 0.022 0.000 2.166 127 G HA2 -0.338 3.624 3.960 0.004 0.000 0.260 127 G HA3 -0.338 3.624 3.960 0.004 0.000 0.260 127 G C 0.717 175.628 174.900 0.019 0.000 0.986 127 G CA 0.347 45.458 45.100 0.018 0.000 0.683 127 G HN 0.688 nan 8.290 nan 0.000 0.527 128 c N 0.216 118.830 118.600 0.024 0.000 2.618 128 c HA 0.530 5.102 4.570 0.004 0.000 0.264 128 c C 2.342 176.443 174.090 0.018 0.000 1.334 128 c CA 0.505 56.846 56.329 0.021 0.000 1.731 128 c CB -0.960 41.565 42.510 0.024 0.000 1.852 128 c HN 2.026 nan 8.230 nan 0.000 0.566 129 G N 1.275 110.087 108.800 0.020 0.000 2.160 129 G HA2 -0.181 3.781 3.960 0.004 0.000 0.251 129 G HA3 -0.181 3.781 3.960 0.004 0.000 0.251 129 G C 0.112 175.024 174.900 0.020 0.000 1.008 129 G CA 0.629 45.740 45.100 0.018 0.000 0.724 129 G HN 0.876 nan 8.290 nan 0.000 0.514 130 V N 0.000 119.930 119.914 0.026 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.843 31.823 0.034 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556