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 1gbx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWL 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 0.000 176.541 176.600 -0.099 0.000 0.988 1 K CA 0.000 56.200 56.287 -0.146 0.000 0.838 1 K CB 0.000 32.315 32.500 -0.309 0.000 1.064 2 V N 2.214 122.079 119.914 -0.082 0.000 2.311 2 V HA 0.389 4.513 4.120 0.005 0.000 0.275 2 V C -0.611 175.496 176.094 0.023 0.000 1.022 2 V CA -0.557 61.763 62.300 0.034 0.000 0.830 2 V CB 0.036 31.883 31.823 0.041 0.000 1.012 2 V HN 0.566 nan 8.190 nan 0.000 0.452 3 F N 2.385 122.348 119.950 0.022 0.000 2.450 3 F HA 0.253 4.783 4.527 0.004 0.000 0.339 3 F C 1.230 176.997 175.800 -0.055 0.000 1.146 3 F CA 0.096 58.070 58.000 -0.043 0.000 1.267 3 F CB 0.641 39.572 39.000 -0.115 0.000 1.178 3 F HN 0.468 nan 8.300 nan 0.000 0.585 4 E N 2.116 122.394 120.200 0.131 0.000 2.313 4 E HA 0.152 4.506 4.350 0.005 0.000 0.272 4 E C 0.933 177.469 176.600 -0.106 0.000 1.038 4 E CA -0.560 55.860 56.400 0.034 0.000 0.863 4 E CB 1.288 31.001 29.700 0.022 0.000 1.060 4 E HN 0.570 nan 8.360 nan 0.000 0.402 5 R N 1.776 122.165 120.500 -0.185 0.000 2.154 5 R HA -0.257 4.086 4.340 0.005 0.000 0.236 5 R C 1.825 177.988 176.300 -0.229 0.000 1.121 5 R CA 2.543 58.438 56.100 -0.343 0.000 0.915 5 R CB -0.537 29.709 30.300 -0.089 0.000 0.856 5 R HN 0.677 nan 8.270 nan 0.000 0.431 6 c N 0.474 119.016 118.600 -0.098 0.000 2.419 6 c HA -0.045 4.529 4.570 0.005 0.000 0.281 6 c C 2.557 176.616 174.090 -0.051 0.000 1.336 6 c CA 0.861 57.155 56.329 -0.059 0.000 1.770 6 c CB -0.944 41.551 42.510 -0.025 0.000 1.929 6 c HN 0.685 nan 8.230 nan 0.000 0.509 7 E N 0.739 120.923 120.200 -0.026 0.000 2.051 7 E HA -0.247 4.106 4.350 0.005 0.000 0.192 7 E C 2.060 178.664 176.600 0.007 0.000 0.991 7 E CA 1.233 57.659 56.400 0.042 0.000 0.799 7 E CB -0.228 29.548 29.700 0.125 0.000 0.748 7 E HN 0.495 nan 8.360 nan 0.000 0.449 8 L N 0.968 122.114 121.223 -0.129 0.000 2.056 8 L HA -0.048 4.295 4.340 0.005 0.000 0.207 8 L C 2.323 179.013 176.870 -0.299 0.000 1.078 8 L CA 2.156 56.724 54.840 -0.452 0.000 0.749 8 L CB -0.794 40.844 42.059 -0.702 0.000 0.901 8 L HN 0.214 nan 8.230 nan 0.000 0.433 9 A N -0.253 122.454 122.820 -0.189 0.000 1.908 9 A HA -0.241 4.083 4.320 0.005 0.000 0.218 9 A C 2.428 179.972 177.584 -0.067 0.000 1.181 9 A CA 2.001 53.982 52.037 -0.093 0.000 0.627 9 A CB -0.554 18.421 19.000 -0.041 0.000 0.818 9 A HN 0.530 nan 8.150 nan 0.000 0.445 10 R N -1.239 119.227 120.500 -0.057 0.000 2.090 10 R HA -0.047 4.296 4.340 0.005 0.000 0.228 10 R C 2.227 178.498 176.300 -0.048 0.000 1.110 10 R CA 1.587 57.666 56.100 -0.034 0.000 0.973 10 R CB -0.640 29.651 30.300 -0.015 0.000 0.869 10 R HN 0.514 nan 8.270 nan 0.000 0.440 11 T N 1.755 116.264 114.554 -0.074 0.000 2.746 11 T HA -0.064 4.289 4.350 0.005 0.000 0.267 11 T C 1.885 176.513 174.700 -0.121 0.000 1.039 11 T CA 1.005 63.057 62.100 -0.081 0.000 1.142 11 T CB -0.099 68.708 68.868 -0.102 0.000 0.866 11 T HN 0.120 nan 8.240 nan 0.000 0.444 12 L N 0.591 121.717 121.223 -0.162 0.000 2.056 12 L HA -0.065 4.278 4.340 0.005 0.000 0.207 12 L C 2.696 179.493 176.870 -0.121 0.000 1.078 12 L CA 1.313 56.053 54.840 -0.166 0.000 0.749 12 L CB -0.484 41.482 42.059 -0.156 0.000 0.901 12 L HN 0.212 nan 8.230 nan 0.000 0.433 13 K N 0.515 120.874 120.400 -0.068 0.000 2.026 13 K HA -0.179 4.144 4.320 0.005 0.000 0.208 13 K C 2.289 178.868 176.600 -0.035 0.000 1.048 13 K CA 1.343 57.611 56.287 -0.032 0.000 0.929 13 K CB 0.020 32.515 32.500 -0.008 0.000 0.713 13 K HN 0.174 nan 8.250 nan 0.000 0.439 14 R N 0.238 120.714 120.500 -0.039 0.000 2.152 14 R HA -0.059 4.284 4.340 0.005 0.000 0.232 14 R C 1.795 178.069 176.300 -0.044 0.000 1.117 14 R CA 0.928 57.010 56.100 -0.030 0.000 0.981 14 R CB -0.143 30.143 30.300 -0.023 0.000 0.870 14 R HN 0.246 nan 8.270 nan 0.000 0.451 15 L N 0.007 121.185 121.223 -0.074 0.000 2.627 15 L HA 0.182 4.525 4.340 0.005 0.000 0.232 15 L C 0.857 177.656 176.870 -0.119 0.000 1.150 15 L CA 0.147 54.928 54.840 -0.098 0.000 0.917 15 L CB 0.189 42.171 42.059 -0.127 0.000 1.104 15 L HN 0.375 nan 8.230 nan 0.000 0.445 16 G N -0.377 108.376 108.800 -0.077 0.000 2.176 16 G HA2 -0.292 3.671 3.960 0.005 0.000 0.252 16 G HA3 -0.292 3.671 3.960 0.005 0.000 0.252 16 G C 0.835 175.707 174.900 -0.046 0.000 1.024 16 G CA 0.255 45.331 45.100 -0.040 0.000 0.755 16 G HN 0.170 nan 8.290 nan 0.000 0.507 17 M N -0.010 119.517 119.600 -0.122 0.000 2.388 17 M HA 0.114 4.597 4.480 0.005 0.000 0.265 17 M C 0.965 177.361 176.300 0.159 0.000 1.088 17 M CA 0.347 55.540 55.300 -0.178 0.000 1.134 17 M CB -0.584 31.666 32.600 -0.584 0.000 1.384 17 M HN 0.276 nan 8.290 nan 0.000 0.447 18 D N 1.143 121.623 120.400 0.133 0.000 2.389 18 D HA 0.272 4.915 4.640 0.005 0.000 0.263 18 D C 1.164 177.576 176.300 0.186 0.000 1.255 18 D CA 1.329 55.437 54.000 0.181 0.000 0.914 18 D CB 0.115 40.979 40.800 0.106 0.000 1.116 18 D HN 0.571 nan 8.370 nan 0.000 0.502 19 G N 3.590 112.517 108.800 0.212 0.000 2.148 19 G HA2 -0.339 3.624 3.960 0.005 0.000 0.254 19 G HA3 -0.339 3.624 3.960 0.005 0.000 0.254 19 G C 0.246 175.238 174.900 0.154 0.000 0.981 19 G CA 0.218 45.400 45.100 0.137 0.000 0.670 19 G HN 0.605 nan 8.290 nan 0.000 0.528 20 Y N 2.010 122.423 120.300 0.188 0.000 2.650 20 Y HA 0.376 4.929 4.550 0.005 0.000 0.331 20 Y C 1.448 177.427 175.900 0.132 0.000 1.165 20 Y CA 0.244 58.443 58.100 0.165 0.000 1.473 20 Y CB 0.389 38.974 38.460 0.209 0.000 1.224 20 Y HN 0.332 nan 8.280 nan 0.000 0.533 21 R N 4.037 124.222 120.500 -0.525 0.000 3.525 21 R HA -0.198 4.145 4.340 0.005 0.000 0.276 21 R C 0.991 177.192 176.300 -0.165 0.000 1.116 21 R CA 0.925 56.819 56.100 -0.344 0.000 0.745 21 R CB -2.214 27.918 30.300 -0.281 0.000 1.185 21 R HN 1.437 nan 8.270 nan 0.000 0.454 22 G N -0.530 108.202 108.800 -0.114 0.000 2.155 22 G HA2 -0.329 3.634 3.960 0.005 0.000 0.257 22 G HA3 -0.329 3.634 3.960 0.005 0.000 0.257 22 G C 0.271 175.118 174.900 -0.088 0.000 0.983 22 G CA 0.440 45.493 45.100 -0.079 0.000 0.676 22 G HN 0.439 nan 8.290 nan 0.000 0.528 23 I N 2.340 122.854 120.570 -0.093 0.000 2.312 23 I HA 0.382 4.555 4.170 0.005 0.000 0.290 23 I C 1.226 177.292 176.117 -0.085 0.000 1.008 23 I CA -0.265 60.898 61.300 -0.229 0.000 1.226 23 I CB 1.409 39.051 38.000 -0.597 0.000 1.371 23 I HN 0.316 nan 8.210 nan 0.000 0.468 24 S N 5.499 121.161 115.700 -0.062 0.000 2.587 24 S HA 0.075 4.548 4.470 0.005 0.000 0.260 24 S C 0.927 175.602 174.600 0.124 0.000 1.353 24 S CA -0.553 57.677 58.200 0.049 0.000 0.995 24 S CB 1.033 64.264 63.200 0.051 0.000 0.912 24 S HN 0.600 nan 8.310 nan 0.000 0.568 25 L N 1.635 122.979 121.223 0.202 0.000 2.093 25 L HA 0.122 4.465 4.340 0.005 0.000 0.208 25 L C 2.645 179.643 176.870 0.214 0.000 1.085 25 L CA 2.218 57.220 54.840 0.270 0.000 0.755 25 L CB -1.654 40.506 42.059 0.169 0.000 0.904 25 L HN 0.950 nan 8.230 nan 0.000 0.435 26 A N -0.703 122.211 122.820 0.156 0.000 2.019 26 A HA -0.209 4.115 4.320 0.005 0.000 0.219 26 A C 2.116 179.758 177.584 0.097 0.000 1.164 26 A CA 1.803 53.939 52.037 0.166 0.000 0.644 26 A CB -0.682 18.427 19.000 0.182 0.000 0.805 26 A HN 0.620 nan 8.150 nan 0.000 0.449 27 N N -1.122 117.620 118.700 0.070 0.000 2.135 27 N HA -0.151 4.593 4.740 0.005 0.000 0.186 27 N C 1.680 177.195 175.510 0.009 0.000 1.027 27 N CA 1.368 54.461 53.050 0.072 0.000 0.849 27 N CB -0.366 38.114 38.487 -0.010 0.000 1.002 27 N HN 0.768 nan 8.380 nan 0.000 0.425 28 W N 1.348 122.625 121.300 -0.038 0.000 2.342 28 W HA -0.034 4.629 4.660 0.004 0.000 0.297 28 W C 2.432 178.949 176.519 -0.003 0.000 1.213 28 W CA 0.271 57.549 57.345 -0.111 0.000 1.251 28 W CB -0.099 29.293 29.460 -0.112 0.000 1.136 28 W HN 0.031 nan 8.180 nan 0.000 0.526 29 M N -1.039 118.700 119.600 0.232 0.000 2.175 29 M HA -0.168 4.316 4.480 0.005 0.000 0.264 29 M C 2.178 178.469 176.300 -0.015 0.000 1.063 29 M CA 1.129 56.533 55.300 0.174 0.000 1.119 29 M CB -1.847 30.863 32.600 0.183 0.000 1.377 29 M HN 0.197 nan 8.290 nan 0.000 0.415 30 c N 0.521 118.909 118.600 -0.354 0.000 2.440 30 c HA -0.124 4.449 4.570 0.005 0.000 0.278 30 c C 2.762 176.806 174.090 -0.077 0.000 1.295 30 c CA 0.636 56.555 56.329 -0.684 0.000 1.738 30 c CB -1.189 40.964 42.510 -0.595 0.000 1.987 30 c HN 0.504 nan 8.230 nan 0.000 0.492 31 L N 2.176 123.438 121.223 0.065 0.000 1.988 31 L HA 0.114 4.457 4.340 0.005 0.000 0.207 31 L C 2.706 179.644 176.870 0.113 0.000 1.071 31 L CA 2.697 57.597 54.840 0.100 0.000 0.744 31 L CB -1.173 40.834 42.059 -0.086 0.000 0.893 31 L HN 0.312 nan 8.230 nan 0.000 0.433 32 A N -0.404 122.547 122.820 0.218 0.000 1.917 32 A HA -0.309 4.014 4.320 0.005 0.000 0.219 32 A C 2.332 179.894 177.584 -0.037 0.000 1.182 32 A CA 2.241 54.387 52.037 0.182 0.000 0.633 32 A CB -0.736 18.411 19.000 0.245 0.000 0.819 32 A HN 0.511 nan 8.150 nan 0.000 0.448 33 K N -0.756 119.526 120.400 -0.196 0.000 1.978 33 K HA -0.196 4.127 4.320 0.005 0.000 0.214 33 K C 1.630 177.890 176.600 -0.566 0.000 1.049 33 K CA 2.178 58.013 56.287 -0.754 0.000 0.939 33 K CB -0.728 31.393 32.500 -0.631 0.000 0.721 33 K HN 0.628 nan 8.250 nan 0.000 0.441 34 W N 1.212 122.438 121.300 -0.124 0.000 2.425 34 W HA -0.033 4.628 4.660 0.002 0.000 0.277 34 W C 2.159 178.663 176.519 -0.024 0.000 1.231 34 W CA 0.529 57.837 57.345 -0.062 0.000 1.248 34 W CB 0.129 29.567 29.460 -0.037 0.000 1.117 34 W HN 0.183 nan 8.180 nan 0.000 0.568 35 E N -0.367 119.933 120.200 0.167 0.000 2.046 35 E HA -0.122 4.231 4.350 0.005 0.000 0.190 35 E C 2.072 178.727 176.600 0.092 0.000 0.982 35 E CA 1.915 58.409 56.400 0.157 0.000 0.800 35 E CB -0.531 29.268 29.700 0.165 0.000 0.756 35 E HN 0.332 nan 8.360 nan 0.000 0.449 36 S N -2.293 113.415 115.700 0.015 0.000 2.649 36 S HA 0.322 4.795 4.470 0.005 0.000 0.246 36 S C 1.321 175.875 174.600 -0.077 0.000 1.057 36 S CA 0.497 58.693 58.200 -0.007 0.000 1.051 36 S CB 1.198 64.404 63.200 0.009 0.000 1.018 36 S HN 0.264 nan 8.310 nan 0.000 0.569 37 G N 1.353 110.019 108.800 -0.225 0.000 2.182 37 G HA2 -0.292 3.671 3.960 0.005 0.000 0.248 37 G HA3 -0.292 3.671 3.960 0.005 0.000 0.248 37 G C 0.214 174.984 174.900 -0.216 0.000 1.042 37 G CA -0.108 44.771 45.100 -0.367 0.000 0.775 37 G HN 0.949 nan 8.290 nan 0.000 0.501 38 Y N -2.916 117.364 120.300 -0.033 0.000 3.790 38 Y HA -0.239 4.315 4.550 0.006 0.000 0.226 38 Y C 0.860 176.809 175.900 0.083 0.000 1.257 38 Y CA 0.422 58.524 58.100 0.004 0.000 1.765 38 Y CB -1.704 36.787 38.460 0.051 0.000 1.552 38 Y HN 0.548 nan 8.280 nan 0.000 0.650 39 N N 1.042 119.823 118.700 0.136 0.000 2.446 39 N HA 0.225 4.968 4.740 0.005 0.000 0.265 39 N C 0.811 176.367 175.510 0.076 0.000 0.975 39 N CA 0.198 53.307 53.050 0.100 0.000 0.928 39 N CB 1.357 39.874 38.487 0.050 0.000 1.160 39 N HN 0.228 nan 8.380 nan 0.000 0.495 40 T N 0.865 115.473 114.554 0.090 0.000 3.023 40 T HA 0.050 4.403 4.350 0.005 0.000 0.266 40 T C 1.314 176.054 174.700 0.067 0.000 1.093 40 T CA 0.795 62.937 62.100 0.070 0.000 1.129 40 T CB 0.049 68.968 68.868 0.086 0.000 0.899 40 T HN 0.433 nan 8.240 nan 0.000 0.491 41 R N 1.251 121.784 120.500 0.056 0.000 2.275 41 R HA 0.428 4.771 4.340 0.005 0.000 0.199 41 R C 1.135 177.477 176.300 0.070 0.000 0.989 41 R CA 0.243 56.380 56.100 0.062 0.000 1.016 41 R CB -0.203 30.120 30.300 0.039 0.000 0.918 41 R HN 0.457 nan 8.270 nan 0.000 0.473 42 A N 2.112 124.969 122.820 0.062 0.000 2.566 42 A HA 0.084 4.407 4.320 0.005 0.000 0.245 42 A C 0.403 178.016 177.584 0.047 0.000 1.056 42 A CA 0.587 52.654 52.037 0.051 0.000 0.757 42 A CB -0.038 18.991 19.000 0.048 0.000 0.979 42 A HN 0.308 nan 8.150 nan 0.000 0.508 43 T N 0.222 114.780 114.554 0.006 0.000 2.912 43 T HA 0.653 5.006 4.350 0.005 0.000 0.299 43 T C -0.897 173.767 174.700 -0.060 0.000 1.052 43 T CA -0.901 61.146 62.100 -0.090 0.000 0.996 43 T CB 1.577 70.368 68.868 -0.127 0.000 1.070 43 T HN 0.554 nan 8.240 nan 0.000 0.465 44 N N 0.722 119.368 118.700 -0.090 0.000 2.454 44 N HA 0.387 5.130 4.740 0.005 0.000 0.291 44 N C -1.918 173.596 175.510 0.006 0.000 1.079 44 N CA -0.642 52.403 53.050 -0.009 0.000 0.893 44 N CB 1.598 40.095 38.487 0.018 0.000 1.512 44 N HN 0.788 nan 8.380 nan 0.000 0.497 45 Y N 2.625 122.880 120.300 -0.074 0.000 2.304 45 Y HA 0.408 4.960 4.550 0.004 0.000 0.328 45 Y C -0.459 175.426 175.900 -0.024 0.000 1.123 45 Y CA -0.338 57.727 58.100 -0.058 0.000 1.218 45 Y CB 0.708 39.145 38.460 -0.039 0.000 1.207 45 Y HN 0.445 nan 8.280 nan 0.000 0.495 46 N N 5.597 123.880 118.700 -0.696 0.000 2.609 46 N HA 0.219 4.962 4.740 0.005 0.000 0.234 46 N C 0.329 175.322 175.510 -0.862 0.000 1.001 46 N CA 0.238 52.964 53.050 -0.541 0.000 0.926 46 N CB 1.711 40.028 38.487 -0.282 0.000 1.130 46 N HN 0.895 nan 8.380 nan 0.000 0.510 47 A N 2.101 124.552 122.820 -0.614 0.000 1.940 47 A HA -0.097 4.227 4.320 0.005 0.000 0.219 47 A C 2.083 179.555 177.584 -0.186 0.000 1.176 47 A CA 1.998 53.841 52.037 -0.324 0.000 0.631 47 A CB -0.710 18.280 19.000 -0.016 0.000 0.814 47 A HN 0.605 nan 8.150 nan 0.000 0.446 48 G N 0.378 109.083 108.800 -0.159 0.000 2.442 48 G HA2 -0.235 3.728 3.960 0.005 0.000 0.219 48 G HA3 -0.235 3.728 3.960 0.005 0.000 0.219 48 G C 0.975 175.823 174.900 -0.087 0.000 1.141 48 G CA 1.561 46.606 45.100 -0.090 0.000 0.763 48 G HN 0.727 nan 8.290 nan 0.000 0.554 49 D N -2.228 118.093 120.400 -0.132 0.000 2.527 49 D HA 0.071 4.714 4.640 0.005 0.000 0.224 49 D C 0.938 177.172 176.300 -0.110 0.000 1.217 49 D CA -0.567 53.374 54.000 -0.098 0.000 0.819 49 D CB -0.301 40.450 40.800 -0.081 0.000 1.061 49 D HN 0.261 nan 8.370 nan 0.000 0.515 50 R N 0.038 120.427 120.500 -0.184 0.000 3.531 50 R HA -0.134 4.209 4.340 0.005 0.000 0.280 50 R C -0.347 175.944 176.300 -0.015 0.000 1.130 50 R CA 0.979 57.028 56.100 -0.085 0.000 0.757 50 R CB -2.776 27.581 30.300 0.095 0.000 1.218 50 R HN 0.521 nan 8.270 nan 0.000 0.454 51 S N -1.415 114.195 115.700 -0.150 0.000 2.689 51 S HA 0.773 5.247 4.470 0.005 0.000 0.306 51 S C -0.027 174.560 174.600 -0.023 0.000 1.104 51 S CA -0.641 57.537 58.200 -0.036 0.000 0.973 51 S CB 2.921 66.071 63.200 -0.083 0.000 1.121 51 S HN 0.095 nan 8.310 nan 0.000 0.523 52 T N 1.652 116.243 114.554 0.063 0.000 2.886 52 T HA 0.480 4.833 4.350 0.005 0.000 0.292 52 T C -1.750 172.863 174.700 -0.146 0.000 1.012 52 T CA -0.726 61.329 62.100 -0.074 0.000 0.982 52 T CB 1.369 70.119 68.868 -0.197 0.000 1.018 52 T HN 0.626 nan 8.240 nan 0.000 0.451 53 D N 1.950 122.249 120.400 -0.169 0.000 2.225 53 D HA 0.363 5.006 4.640 0.005 0.000 0.248 53 D C -0.802 175.396 176.300 -0.169 0.000 1.096 53 D CA 0.074 54.068 54.000 -0.010 0.000 0.863 53 D CB 0.990 41.840 40.800 0.082 0.000 1.156 53 D HN 0.432 nan 8.370 nan 0.000 0.450 54 Y N 0.298 120.698 120.300 0.167 0.000 2.446 54 Y HA 0.493 5.047 4.550 0.006 0.000 0.345 54 Y C 1.191 177.171 175.900 0.133 0.000 0.984 54 Y CA -0.412 57.770 58.100 0.136 0.000 1.058 54 Y CB 2.123 40.657 38.460 0.123 0.000 1.220 54 Y HN 0.638 nan 8.280 nan 0.000 0.455 55 G N 1.929 110.877 108.800 0.246 0.000 2.750 55 G HA2 -0.314 3.649 3.960 0.005 0.000 0.228 55 G HA3 -0.314 3.649 3.960 0.005 0.000 0.228 55 G C 0.706 175.641 174.900 0.059 0.000 1.367 55 G CA -0.007 45.176 45.100 0.139 0.000 0.871 55 G HN 0.925 nan 8.290 nan 0.000 0.560 56 I N -0.617 119.906 120.570 -0.078 0.000 2.315 56 I HA -0.078 4.095 4.170 0.005 0.000 0.251 56 I C 2.106 178.053 176.117 -0.282 0.000 1.125 56 I CA 2.109 63.260 61.300 -0.249 0.000 1.392 56 I CB -0.161 37.545 38.000 -0.489 0.000 1.065 56 I HN 0.428 nan 8.210 nan 0.000 0.424 57 F N 0.313 120.317 119.950 0.090 0.000 2.695 57 F HA 0.187 4.717 4.527 0.005 0.000 0.303 57 F C 0.545 176.509 175.800 0.274 0.000 1.091 57 F CA -0.521 57.526 58.000 0.078 0.000 1.300 57 F CB 0.229 39.272 39.000 0.071 0.000 1.071 57 F HN -0.014 nan 8.300 nan 0.000 0.578 58 Q N 1.519 121.539 119.800 0.368 0.000 2.447 58 Q HA -0.200 4.143 4.340 0.005 0.000 0.348 58 Q C -0.376 175.901 176.000 0.462 0.000 1.421 58 Q CA 0.694 56.709 55.803 0.352 0.000 0.978 58 Q CB -1.776 27.137 28.738 0.292 0.000 1.191 58 Q HN 0.527 nan 8.270 nan 0.000 0.371 59 I N 1.113 121.953 120.570 0.449 0.000 2.441 59 I HA 0.104 4.277 4.170 0.005 0.000 0.287 59 I C 1.248 177.612 176.117 0.411 0.000 1.049 59 I CA -0.143 61.396 61.300 0.397 0.000 1.381 59 I CB 0.733 38.938 38.000 0.342 0.000 1.409 59 I HN 0.190 nan 8.210 nan 0.000 0.523 60 N N 3.883 122.844 118.700 0.435 0.000 2.488 60 N HA 0.002 4.745 4.740 0.005 0.000 0.274 60 N C 1.047 176.767 175.510 0.350 0.000 1.111 60 N CA -0.074 53.203 53.050 0.379 0.000 0.974 60 N CB 1.263 39.959 38.487 0.348 0.000 1.089 60 N HN 0.730 nan 8.380 nan 0.000 0.465 61 S N 3.586 119.454 115.700 0.280 0.000 2.474 61 S HA -0.132 4.341 4.470 0.005 0.000 0.235 61 S C 1.731 176.320 174.600 -0.018 0.000 0.997 61 S CA 0.487 58.804 58.200 0.195 0.000 0.949 61 S CB -0.051 63.332 63.200 0.304 0.000 0.766 61 S HN 0.723 nan 8.310 nan 0.000 0.517 62 R N -0.356 120.032 120.500 -0.186 0.000 2.189 62 R HA -0.023 4.320 4.340 0.005 0.000 0.223 62 R C 0.883 176.744 176.300 -0.731 0.000 1.092 62 R CA 1.433 57.220 56.100 -0.522 0.000 0.989 62 R CB -0.103 29.704 30.300 -0.821 0.000 0.876 62 R HN 0.617 nan 8.270 nan 0.000 0.457 63 Y N -3.806 116.367 120.300 -0.211 0.000 2.652 63 Y HA 0.185 4.738 4.550 0.005 0.000 0.274 63 Y C 1.023 176.495 175.900 -0.714 0.000 1.148 63 Y CA -0.617 57.147 58.100 -0.559 0.000 1.219 63 Y CB -0.140 37.778 38.460 -0.904 0.000 1.337 63 Y HN -0.014 nan 8.280 nan 0.000 0.490 64 W N 0.069 121.433 121.300 0.107 0.000 2.699 64 W HA 0.310 4.973 4.660 0.005 0.000 0.265 64 W C 0.525 177.038 176.519 -0.011 0.000 1.210 64 W CA 0.037 57.401 57.345 0.031 0.000 1.414 64 W CB 0.134 29.624 29.460 0.049 0.000 1.043 64 W HN -0.001 nan 8.180 nan 0.000 0.599 65 c N -0.177 118.535 118.600 0.186 0.000 2.779 65 c HA 0.701 5.274 4.570 0.005 0.000 0.314 65 c C -0.483 173.618 174.090 0.018 0.000 1.231 65 c CA -1.302 55.074 56.329 0.079 0.000 1.652 65 c CB 0.973 43.517 42.510 0.055 0.000 2.198 65 c HN 0.192 nan 8.230 nan 0.000 0.483 66 N N 0.858 119.549 118.700 -0.014 0.000 2.425 66 N HA 0.453 5.196 4.740 0.005 0.000 0.268 66 N C 0.004 175.486 175.510 -0.048 0.000 0.991 66 N CA -0.123 52.916 53.050 -0.019 0.000 0.931 66 N CB 1.050 39.535 38.487 -0.003 0.000 1.130 66 N HN 0.855 nan 8.380 nan 0.000 0.493 67 D N 2.132 122.519 120.400 -0.021 0.000 2.469 67 D HA 0.206 4.849 4.640 0.005 0.000 0.215 67 D C 1.229 177.541 176.300 0.020 0.000 1.154 67 D CA 0.212 54.203 54.000 -0.015 0.000 0.832 67 D CB -0.294 40.535 40.800 0.048 0.000 1.008 67 D HN 0.681 nan 8.370 nan 0.000 0.506 68 G N 2.073 110.882 108.800 0.014 0.000 2.382 68 G HA2 -0.463 3.500 3.960 0.005 0.000 0.259 68 G HA3 -0.463 3.500 3.960 0.005 0.000 0.259 68 G C 1.080 175.994 174.900 0.025 0.000 1.009 68 G CA 0.987 46.096 45.100 0.016 0.000 0.625 68 G HN 0.627 nan 8.290 nan 0.000 0.541 69 K N 0.018 120.444 120.400 0.044 0.000 2.358 69 K HA 0.318 4.641 4.320 0.005 0.000 0.197 69 K C 0.150 176.786 176.600 0.060 0.000 1.025 69 K CA 0.556 56.873 56.287 0.050 0.000 1.104 69 K CB 0.342 32.876 32.500 0.056 0.000 0.855 69 K HN 0.226 nan 8.250 nan 0.000 0.531 70 T N 4.368 118.954 114.554 0.053 0.000 2.749 70 T HA 0.250 4.603 4.350 0.005 0.000 0.295 70 T C -2.494 172.203 174.700 -0.006 0.000 0.936 70 T CA -1.339 60.781 62.100 0.033 0.000 1.060 70 T CB 1.261 70.138 68.868 0.014 0.000 0.904 70 T HN 0.079 nan 8.240 nan 0.000 0.500 71 P HA 0.168 nan 4.420 nan 0.000 0.269 71 P C 0.992 178.263 177.300 -0.049 0.000 1.217 71 P CA 0.024 63.112 63.100 -0.020 0.000 0.783 71 P CB 0.224 31.916 31.700 -0.013 0.000 0.898 72 G N 0.800 109.576 108.800 -0.041 0.000 2.458 72 G HA2 -0.098 3.865 3.960 0.005 0.000 0.300 72 G HA3 -0.098 3.865 3.960 0.005 0.000 0.300 72 G C 0.483 175.330 174.900 -0.087 0.000 0.870 72 G CA 0.424 45.493 45.100 -0.051 0.000 0.987 72 G HN 0.788 nan 8.290 nan 0.000 0.503 73 A N -1.313 121.452 122.820 -0.092 0.000 2.264 73 A HA 0.925 5.248 4.320 0.005 0.000 0.304 73 A C 0.549 178.072 177.584 -0.102 0.000 1.100 73 A CA 0.102 52.056 52.037 -0.137 0.000 0.839 73 A CB 1.533 20.463 19.000 -0.116 0.000 1.121 73 A HN 1.700 nan 8.150 nan 0.000 0.496 74 V N -1.395 118.442 119.914 -0.129 0.000 3.155 74 V HA 0.766 4.889 4.120 0.005 0.000 0.313 74 V C -0.525 175.505 176.094 -0.106 0.000 1.162 74 V CA -0.918 61.324 62.300 -0.097 0.000 1.048 74 V CB 2.070 33.834 31.823 -0.100 0.000 1.092 74 V HN 0.825 nan 8.190 nan 0.000 0.447 75 N N 0.096 118.738 118.700 -0.097 0.000 2.750 75 N HA 0.530 5.273 4.740 0.005 0.000 0.253 75 N C 0.451 175.792 175.510 -0.282 0.000 1.408 75 N CA 0.218 53.207 53.050 -0.103 0.000 0.780 75 N CB 1.143 39.620 38.487 -0.017 0.000 1.191 75 N HN 1.016 nan 8.380 nan 0.000 0.511 76 A N 0.429 123.083 122.820 -0.277 0.000 2.015 76 A HA -0.061 4.262 4.320 0.005 0.000 0.219 76 A C 1.735 179.117 177.584 -0.338 0.000 1.163 76 A CA 1.084 52.927 52.037 -0.322 0.000 0.646 76 A CB -0.345 18.491 19.000 -0.274 0.000 0.806 76 A HN 0.658 nan 8.150 nan 0.000 0.448 77 c N -1.867 116.668 118.600 -0.109 0.000 2.696 77 c HA 0.263 4.836 4.570 0.005 0.000 0.264 77 c C 0.475 174.541 174.090 -0.040 0.000 1.288 77 c CA -0.003 56.322 56.329 -0.007 0.000 1.717 77 c CB -1.827 40.762 42.510 0.131 0.000 1.893 77 c HN 0.806 nan 8.230 nan 0.000 0.577 78 H N -0.517 118.610 119.070 0.096 0.000 2.680 78 H HA -0.124 4.435 4.556 0.005 0.000 0.328 78 H C -0.532 174.823 175.328 0.046 0.000 1.139 78 H CA 0.380 56.461 56.048 0.056 0.000 1.124 78 H CB -1.684 28.105 29.762 0.046 0.000 1.584 78 H HN 0.463 nan 8.280 nan 0.000 0.410 79 L N -0.222 121.055 121.223 0.090 0.000 2.469 79 L HA 0.448 4.791 4.340 0.005 0.000 0.256 79 L C 0.226 177.106 176.870 0.018 0.000 1.006 79 L CA -0.976 53.898 54.840 0.057 0.000 0.832 79 L CB 2.230 44.320 42.059 0.052 0.000 1.421 79 L HN 0.260 nan 8.230 nan 0.000 0.410 80 S N -0.487 115.210 115.700 -0.006 0.000 2.565 80 S HA 0.077 4.551 4.470 0.005 0.000 0.276 80 S C 1.021 175.558 174.600 -0.106 0.000 1.326 80 S CA -0.600 57.572 58.200 -0.048 0.000 1.045 80 S CB 0.948 64.123 63.200 -0.041 0.000 0.918 80 S HN 0.705 nan 8.310 nan 0.000 0.505 81 c N 3.405 121.873 118.600 -0.220 0.000 2.422 81 c HA -0.001 4.572 4.570 0.005 0.000 0.286 81 c C 2.974 176.812 174.090 -0.419 0.000 1.412 81 c CA 0.934 56.984 56.329 -0.464 0.000 1.786 81 c CB -1.835 40.063 42.510 -1.020 0.000 1.835 81 c HN 0.991 nan 8.230 nan 0.000 0.533 82 S N 1.062 116.622 115.700 -0.233 0.000 2.382 82 S HA -0.118 4.355 4.470 0.005 0.000 0.228 82 S C 2.042 176.611 174.600 -0.052 0.000 1.027 82 S CA 1.481 59.614 58.200 -0.112 0.000 0.991 82 S CB -0.223 62.941 63.200 -0.061 0.000 0.823 82 S HN 0.641 nan 8.310 nan 0.000 0.469 83 A N 1.091 123.885 122.820 -0.044 0.000 2.070 83 A HA 0.145 4.468 4.320 0.005 0.000 0.220 83 A C 1.892 179.485 177.584 0.015 0.000 1.159 83 A CA 0.941 52.975 52.037 -0.006 0.000 0.656 83 A CB -0.562 18.441 19.000 0.004 0.000 0.800 83 A HN 0.609 nan 8.150 nan 0.000 0.453 84 L N -0.871 120.359 121.223 0.012 0.000 2.599 84 L HA 0.119 4.462 4.340 0.005 0.000 0.230 84 L C 1.036 177.966 176.870 0.100 0.000 1.141 84 L CA 0.205 55.089 54.840 0.073 0.000 0.877 84 L CB -0.196 41.936 42.059 0.122 0.000 1.009 84 L HN 0.353 nan 8.230 nan 0.000 0.447 85 L N -1.062 120.205 121.223 0.072 0.000 2.808 85 L HA 0.205 4.548 4.340 0.005 0.000 0.246 85 L C 0.570 177.471 176.870 0.051 0.000 1.153 85 L CA -0.154 54.738 54.840 0.087 0.000 0.956 85 L CB 0.239 42.362 42.059 0.106 0.000 1.270 85 L HN 0.268 nan 8.230 nan 0.000 0.528 86 Q N 0.163 119.986 119.800 0.038 0.000 2.368 86 Q HA 0.017 4.360 4.340 0.005 0.000 0.237 86 Q C 0.174 176.189 176.000 0.026 0.000 0.987 86 Q CA -0.370 55.448 55.803 0.024 0.000 0.896 86 Q CB 1.274 30.024 28.738 0.020 0.000 1.241 86 Q HN 0.001 nan 8.270 nan 0.000 0.485 87 D N 0.263 120.664 120.400 0.001 0.000 2.149 87 D HA -0.103 4.540 4.640 0.005 0.000 0.201 87 D C 0.172 176.487 176.300 0.024 0.000 0.972 87 D CA 0.914 54.897 54.000 -0.029 0.000 0.835 87 D CB 0.074 40.826 40.800 -0.079 0.000 0.966 87 D HN 0.351 nan 8.370 nan 0.000 0.476 88 N N 1.223 119.942 118.700 0.031 0.000 2.420 88 N HA 0.007 4.750 4.740 0.005 0.000 0.262 88 N C 0.842 176.389 175.510 0.063 0.000 1.144 88 N CA -0.073 53.010 53.050 0.056 0.000 0.952 88 N CB 0.692 39.195 38.487 0.026 0.000 1.081 88 N HN 0.159 nan 8.380 nan 0.000 0.480 89 I N 1.500 122.122 120.570 0.087 0.000 3.749 89 I HA 0.184 4.357 4.170 0.005 0.000 0.314 89 I C 1.487 177.602 176.117 -0.003 0.000 1.267 89 I CA -0.218 61.099 61.300 0.028 0.000 1.169 89 I CB 0.032 38.013 38.000 -0.032 0.000 1.009 89 I HN 0.325 nan 8.210 nan 0.000 0.444 90 A N 1.761 124.580 122.820 -0.001 0.000 1.908 90 A HA -0.207 4.116 4.320 0.005 0.000 0.218 90 A C 1.915 179.490 177.584 -0.016 0.000 1.181 90 A CA 2.178 54.203 52.037 -0.021 0.000 0.627 90 A CB -0.545 18.446 19.000 -0.015 0.000 0.818 90 A HN 0.501 nan 8.150 nan 0.000 0.445 91 D N -0.067 120.336 120.400 0.006 0.000 2.117 91 D HA -0.019 4.624 4.640 0.005 0.000 0.198 91 D C 2.280 178.603 176.300 0.037 0.000 0.982 91 D CA 1.485 55.496 54.000 0.018 0.000 0.828 91 D CB -0.495 40.320 40.800 0.025 0.000 0.967 91 D HN 0.414 nan 8.370 nan 0.000 0.464 92 A N 0.700 123.553 122.820 0.055 0.000 1.902 92 A HA -0.142 4.181 4.320 0.005 0.000 0.217 92 A C 2.531 180.212 177.584 0.161 0.000 1.181 92 A CA 1.209 53.319 52.037 0.121 0.000 0.623 92 A CB -0.736 18.309 19.000 0.076 0.000 0.818 92 A HN 0.148 nan 8.150 nan 0.000 0.443 93 V N -0.314 119.643 119.914 0.070 0.000 2.358 93 V HA -0.208 3.915 4.120 0.005 0.000 0.246 93 V C 3.034 179.019 176.094 -0.181 0.000 1.047 93 V CA 1.801 64.062 62.300 -0.065 0.000 1.035 93 V CB -1.066 30.672 31.823 -0.142 0.000 0.658 93 V HN 0.617 nan 8.190 nan 0.000 0.452 94 A N -1.315 121.440 122.820 -0.110 0.000 1.933 94 A HA -0.284 4.039 4.320 0.005 0.000 0.218 94 A C 2.394 179.932 177.584 -0.077 0.000 1.175 94 A CA 2.072 54.043 52.037 -0.110 0.000 0.628 94 A CB -1.084 17.889 19.000 -0.044 0.000 0.814 94 A HN 0.602 nan 8.150 nan 0.000 0.444 95 c N -0.944 117.642 118.600 -0.022 0.000 2.466 95 c HA 0.196 4.769 4.570 0.005 0.000 0.278 95 c C 3.181 177.227 174.090 -0.073 0.000 1.288 95 c CA 0.972 57.302 56.329 0.002 0.000 1.722 95 c CB -1.265 41.290 42.510 0.075 0.000 2.017 95 c HN 0.680 nan 8.230 nan 0.000 0.488 96 A N 0.403 123.183 122.820 -0.067 0.000 1.940 96 A HA -0.211 4.113 4.320 0.005 0.000 0.219 96 A C 2.186 179.735 177.584 -0.058 0.000 1.176 96 A CA 1.933 53.926 52.037 -0.074 0.000 0.631 96 A CB -0.564 18.112 19.000 -0.540 0.000 0.814 96 A HN 0.772 nan 8.150 nan 0.000 0.446 97 K N -1.006 119.263 120.400 -0.220 0.000 2.057 97 K HA -0.157 4.166 4.320 0.005 0.000 0.206 97 K C 2.325 178.955 176.600 0.050 0.000 1.050 97 K CA 1.456 57.623 56.287 -0.200 0.000 0.935 97 K CB -0.147 31.972 32.500 -0.636 0.000 0.715 97 K HN 0.357 nan 8.250 nan 0.000 0.439 98 R N 1.474 121.966 120.500 -0.014 0.000 2.081 98 R HA -0.110 4.233 4.340 0.005 0.000 0.235 98 R C 1.879 178.159 176.300 -0.033 0.000 1.131 98 R CA 1.410 57.542 56.100 0.054 0.000 0.960 98 R CB -0.833 29.526 30.300 0.097 0.000 0.856 98 R HN -0.034 nan 8.270 nan 0.000 0.436 99 V N 0.678 120.377 119.914 -0.359 0.000 2.255 99 V HA -0.252 3.871 4.120 0.005 0.000 0.247 99 V C 2.262 178.204 176.094 -0.254 0.000 1.051 99 V CA 1.989 63.814 62.300 -0.793 0.000 1.018 99 V CB -0.702 30.473 31.823 -1.081 0.000 0.641 99 V HN 0.475 nan 8.190 nan 0.000 0.445 100 V N -1.472 118.440 119.914 -0.004 0.000 3.444 100 V HA -0.016 4.107 4.120 0.005 0.000 0.271 100 V C 2.076 178.219 176.094 0.081 0.000 1.188 100 V CA 1.218 63.564 62.300 0.077 0.000 1.168 100 V CB -1.061 30.883 31.823 0.203 0.000 0.810 100 V HN 0.434 nan 8.190 nan 0.000 0.500 101 R N 0.451 121.019 120.500 0.113 0.000 2.307 101 R HA 0.112 4.455 4.340 0.005 0.000 0.199 101 R C 0.007 176.345 176.300 0.063 0.000 1.000 101 R CA 0.282 56.440 56.100 0.096 0.000 1.023 101 R CB -0.100 30.282 30.300 0.137 0.000 0.908 101 R HN 0.542 nan 8.270 nan 0.000 0.473 102 D N 0.057 120.494 120.400 0.063 0.000 2.329 102 D HA 0.100 4.743 4.640 0.005 0.000 0.246 102 D C -1.492 174.812 176.300 0.006 0.000 1.111 102 D CA -2.177 51.856 54.000 0.055 0.000 0.941 102 D CB 0.955 41.818 40.800 0.104 0.000 1.169 102 D HN -0.256 nan 8.370 nan 0.000 0.441 103 P HA -0.218 nan 4.420 nan 0.000 0.218 103 P C 1.154 178.432 177.300 -0.036 0.000 1.154 103 P CA 1.530 64.618 63.100 -0.020 0.000 0.872 103 P CB 0.286 31.976 31.700 -0.016 0.000 0.790 104 Q N -1.260 118.516 119.800 -0.040 0.000 2.181 104 Q HA -0.053 4.290 4.340 0.005 0.000 0.205 104 Q C 1.480 177.421 176.000 -0.098 0.000 0.980 104 Q CA 1.156 56.925 55.803 -0.057 0.000 0.862 104 Q CB -0.615 28.088 28.738 -0.058 0.000 0.905 104 Q HN 0.276 nan 8.270 nan 0.000 0.429 105 G N 0.824 109.564 108.800 -0.102 0.000 2.550 105 G HA2 -0.378 3.585 3.960 0.005 0.000 0.277 105 G HA3 -0.378 3.585 3.960 0.005 0.000 0.277 105 G C 0.493 175.275 174.900 -0.196 0.000 1.190 105 G CA 0.156 45.168 45.100 -0.146 0.000 0.971 105 G HN 0.369 nan 8.290 nan 0.000 0.559 106 I N 1.664 121.992 120.570 -0.405 0.000 2.567 106 I HA -0.017 4.156 4.170 0.005 0.000 0.257 106 I C 2.625 178.500 176.117 -0.404 0.000 1.184 106 I CA 1.882 62.813 61.300 -0.615 0.000 1.451 106 I CB -0.183 36.947 38.000 -1.449 0.000 1.089 106 I HN 0.480 nan 8.210 nan 0.000 0.441 107 R N 0.107 120.433 120.500 -0.289 0.000 2.328 107 R HA 0.011 4.354 4.340 0.005 0.000 0.207 107 R C 2.199 178.534 176.300 0.057 0.000 1.056 107 R CA 0.705 56.811 56.100 0.010 0.000 1.016 107 R CB -0.366 29.954 30.300 0.033 0.000 0.872 107 R HN 0.436 nan 8.270 nan 0.000 0.471 108 A N 0.701 123.499 122.820 -0.036 0.000 1.972 108 A HA -0.123 4.200 4.320 0.005 0.000 0.219 108 A C 0.430 177.940 177.584 -0.122 0.000 1.169 108 A CA 0.556 52.491 52.037 -0.170 0.000 0.635 108 A CB -0.157 18.564 19.000 -0.464 0.000 0.810 108 A HN 0.300 nan 8.150 nan 0.000 0.446 109 W N 0.900 122.211 121.300 0.019 0.000 2.387 109 W HA 0.309 4.971 4.660 0.005 0.000 0.310 109 W C 0.955 177.559 176.519 0.141 0.000 1.181 109 W CA -0.721 56.679 57.345 0.092 0.000 1.333 109 W CB 0.985 30.510 29.460 0.108 0.000 1.286 109 W HN 0.368 nan 8.180 nan 0.000 0.455 110 L N 4.701 126.091 121.223 0.278 0.000 2.043 110 L HA -0.209 4.134 4.340 0.005 0.000 0.212 110 L C 2.100 179.086 176.870 0.193 0.000 1.075 110 L CA 2.812 57.770 54.840 0.196 0.000 0.752 110 L CB -1.181 40.953 42.059 0.125 0.000 0.891 110 L HN 0.381 nan 8.230 nan 0.000 0.432 111 A N -1.004 121.951 122.820 0.226 0.000 1.940 111 A HA -0.281 4.042 4.320 0.005 0.000 0.219 111 A C 2.153 179.805 177.584 0.113 0.000 1.176 111 A CA 1.749 53.874 52.037 0.146 0.000 0.631 111 A CB -1.585 17.536 19.000 0.201 0.000 0.814 111 A HN 0.809 nan 8.150 nan 0.000 0.446 112 W N 0.856 122.196 121.300 0.066 0.000 2.338 112 W HA -0.207 4.457 4.660 0.005 0.000 0.304 112 W C 2.350 178.848 176.519 -0.035 0.000 1.212 112 W CA 2.062 59.405 57.345 -0.002 0.000 1.264 112 W CB -0.137 29.325 29.460 0.004 0.000 1.142 112 W HN 0.275 nan 8.180 nan 0.000 0.512 113 R N -0.139 120.421 120.500 0.099 0.000 2.073 113 R HA -0.187 4.156 4.340 0.005 0.000 0.234 113 R C 1.846 178.003 176.300 -0.237 0.000 1.134 113 R CA 1.811 57.858 56.100 -0.089 0.000 0.952 113 R CB -0.959 29.395 30.300 0.091 0.000 0.850 113 R HN 0.234 nan 8.270 nan 0.000 0.433 114 N N 0.381 118.976 118.700 -0.175 0.000 2.188 114 N HA -0.109 4.634 4.740 0.005 0.000 0.184 114 N C 1.454 176.756 175.510 -0.346 0.000 1.018 114 N CA 1.204 54.120 53.050 -0.223 0.000 0.858 114 N CB -0.049 38.323 38.487 -0.192 0.000 0.989 114 N HN 0.213 nan 8.380 nan 0.000 0.426 115 R N -1.050 119.182 120.500 -0.448 0.000 2.404 115 R HA 0.334 4.677 4.340 0.005 0.000 0.237 115 R C 0.771 176.804 176.300 -0.444 0.000 0.907 115 R CA 0.155 55.905 56.100 -0.583 0.000 1.063 115 R CB 0.303 29.930 30.300 -1.122 0.000 1.134 115 R HN 0.280 nan 8.270 nan 0.000 0.529 116 c N -0.294 117.936 118.600 -0.617 0.000 2.854 116 c HA 0.162 4.736 4.570 0.005 0.000 0.524 116 c C 1.194 174.735 174.090 -0.914 0.000 1.332 116 c CA -0.390 55.496 56.329 -0.737 0.000 2.553 116 c CB 0.104 42.019 42.510 -0.993 0.000 3.360 116 c HN 0.370 nan 8.230 nan 0.000 0.541 117 Q N 2.179 121.164 119.800 -1.358 0.000 2.286 117 Q HA 0.019 4.362 4.340 0.005 0.000 0.290 117 Q C -0.110 175.637 176.000 -0.421 0.000 1.049 117 Q CA 0.951 56.137 55.803 -1.028 0.000 0.923 117 Q CB -0.059 28.163 28.738 -0.860 0.000 1.183 117 Q HN 0.698 nan 8.270 nan 0.000 0.383 118 N N 1.810 120.374 118.700 -0.227 0.000 2.725 118 N HA -0.238 4.505 4.740 0.005 0.000 0.249 118 N C -1.156 174.292 175.510 -0.103 0.000 1.103 118 N CA 0.626 53.608 53.050 -0.115 0.000 0.707 118 N CB -0.584 37.847 38.487 -0.093 0.000 1.043 118 N HN 0.553 nan 8.380 nan 0.000 0.553 119 R N 0.039 120.473 120.500 -0.110 0.000 2.854 119 R HA 0.280 4.623 4.340 0.005 0.000 0.271 119 R C -0.963 175.337 176.300 0.000 0.000 0.994 119 R CA -0.943 55.122 56.100 -0.058 0.000 0.945 119 R CB 1.021 31.278 30.300 -0.073 0.000 1.194 119 R HN -0.016 nan 8.270 nan 0.000 0.476 120 D N 2.074 122.490 120.400 0.026 0.000 2.348 120 D HA 0.027 4.670 4.640 0.005 0.000 0.259 120 D C 0.690 177.057 176.300 0.111 0.000 1.296 120 D CA -0.060 53.971 54.000 0.052 0.000 0.931 120 D CB 0.964 41.785 40.800 0.034 0.000 1.067 120 D HN 0.381 nan 8.370 nan 0.000 0.503 121 V N 1.923 121.930 119.914 0.155 0.000 3.342 121 V HA 0.220 4.343 4.120 0.005 0.000 0.322 121 V C 1.926 178.210 176.094 0.316 0.000 1.370 121 V CA -0.217 62.278 62.300 0.326 0.000 1.170 121 V CB -0.458 31.528 31.823 0.272 0.000 1.101 121 V HN 0.299 nan 8.190 nan 0.000 0.442 122 R N 1.915 122.508 120.500 0.156 0.000 2.103 122 R HA -0.242 4.101 4.340 0.005 0.000 0.242 122 R C 2.415 178.759 176.300 0.074 0.000 1.142 122 R CA 2.349 58.512 56.100 0.105 0.000 0.960 122 R CB -0.434 29.901 30.300 0.058 0.000 0.858 122 R HN 0.875 nan 8.270 nan 0.000 0.439 123 Q N -0.333 119.459 119.800 -0.013 0.000 2.308 123 Q HA -0.213 4.130 4.340 0.005 0.000 0.209 123 Q C 1.169 177.073 176.000 -0.159 0.000 0.985 123 Q CA 1.671 57.400 55.803 -0.123 0.000 0.881 123 Q CB -0.413 28.189 28.738 -0.227 0.000 0.917 123 Q HN 0.441 nan 8.270 nan 0.000 0.443 124 Y N 0.909 121.252 120.300 0.072 0.000 2.373 124 Y HA -0.077 4.476 4.550 0.004 0.000 0.293 124 Y C 2.247 178.180 175.900 0.054 0.000 1.129 124 Y CA 1.204 59.356 58.100 0.087 0.000 1.226 124 Y CB 0.332 38.866 38.460 0.123 0.000 1.000 124 Y HN 0.252 nan 8.280 nan 0.000 0.549 125 V N -3.697 116.319 119.914 0.170 0.000 3.605 125 V HA 0.176 4.299 4.120 0.005 0.000 0.284 125 V C 0.402 176.528 176.094 0.053 0.000 1.386 125 V CA -0.332 62.028 62.300 0.101 0.000 1.053 125 V CB -0.200 31.687 31.823 0.107 0.000 0.857 125 V HN -0.033 nan 8.190 nan 0.000 0.436 126 Q N 2.096 121.918 119.800 0.037 0.000 2.263 126 Q HA 0.300 4.643 4.340 0.005 0.000 0.289 126 Q C 1.473 177.479 176.000 0.009 0.000 1.061 126 Q CA 1.480 57.293 55.803 0.017 0.000 0.927 126 Q CB 0.325 29.064 28.738 0.001 0.000 1.154 126 Q HN 1.013 nan 8.270 nan 0.000 0.378 127 G N 1.987 110.793 108.800 0.010 0.000 2.184 127 G HA2 -0.335 3.628 3.960 0.005 0.000 0.264 127 G HA3 -0.335 3.628 3.960 0.005 0.000 0.264 127 G C 0.764 175.667 174.900 0.005 0.000 0.975 127 G CA 0.258 45.362 45.100 0.006 0.000 0.642 127 G HN 0.672 nan 8.290 nan 0.000 0.536 128 c N 0.659 119.264 118.600 0.008 0.000 2.618 128 c HA 0.531 5.104 4.570 0.005 0.000 0.264 128 c C 2.313 176.407 174.090 0.006 0.000 1.334 128 c CA 0.512 56.843 56.329 0.004 0.000 1.731 128 c CB -0.975 41.536 42.510 0.002 0.000 1.852 128 c HN 2.078 nan 8.230 nan 0.000 0.566 129 G N 1.341 110.148 108.800 0.010 0.000 2.198 129 G HA2 -0.154 3.809 3.960 0.005 0.000 0.257 129 G HA3 -0.154 3.809 3.960 0.005 0.000 0.257 129 G C 0.018 174.926 174.900 0.013 0.000 1.042 129 G CA 0.598 45.705 45.100 0.010 0.000 0.791 129 G HN 0.918 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.925 119.914 0.019 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.838 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556