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 1di5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE XDPQGIRAWV 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 0.000 176.582 176.600 -0.031 0.000 0.988 1 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 1 K CB 0.000 32.377 32.500 -0.205 0.000 1.064 2 V N 5.262 125.147 119.914 -0.048 0.000 2.347 2 V HA 0.437 4.559 4.120 0.003 0.000 0.280 2 V C -0.241 175.865 176.094 0.020 0.000 1.021 2 V CA -0.573 61.762 62.300 0.058 0.000 0.847 2 V CB 0.530 32.380 31.823 0.045 0.000 0.990 2 V HN 0.551 nan 8.190 nan 0.000 0.444 3 F N 2.511 122.480 119.950 0.032 0.000 2.389 3 F HA 0.324 4.852 4.527 0.002 0.000 0.337 3 F C 1.048 176.839 175.800 -0.015 0.000 1.112 3 F CA 0.058 58.038 58.000 -0.033 0.000 1.192 3 F CB 0.732 39.657 39.000 -0.126 0.000 1.185 3 F HN 0.419 nan 8.300 nan 0.000 0.552 4 E N 2.360 122.627 120.200 0.111 0.000 2.349 4 E HA 0.097 4.449 4.350 0.003 0.000 0.262 4 E C 1.137 177.703 176.600 -0.056 0.000 1.088 4 E CA -0.267 56.172 56.400 0.065 0.000 0.899 4 E CB 1.098 30.815 29.700 0.029 0.000 1.044 4 E HN 0.638 nan 8.360 nan 0.000 0.420 5 R N 1.781 122.243 120.500 -0.063 0.000 2.113 5 R HA -0.195 4.147 4.340 0.003 0.000 0.231 5 R C 2.041 178.250 176.300 -0.152 0.000 1.129 5 R CA 2.499 58.479 56.100 -0.200 0.000 0.915 5 R CB -0.681 29.652 30.300 0.055 0.000 0.837 5 R HN 0.607 nan 8.270 nan 0.000 0.430 6 c N 0.842 119.415 118.600 -0.044 0.000 2.422 6 c HA -0.047 4.525 4.570 0.003 0.000 0.279 6 c C 2.591 176.669 174.090 -0.021 0.000 1.305 6 c CA 0.899 57.214 56.329 -0.023 0.000 1.757 6 c CB -0.939 41.572 42.510 0.002 0.000 1.962 6 c HN 0.676 nan 8.230 nan 0.000 0.499 7 E N 0.505 120.703 120.200 -0.003 0.000 2.077 7 E HA -0.230 4.121 4.350 0.003 0.000 0.193 7 E C 2.043 178.684 176.600 0.069 0.000 0.989 7 E CA 1.071 57.502 56.400 0.051 0.000 0.800 7 E CB -0.159 29.592 29.700 0.085 0.000 0.746 7 E HN 0.510 nan 8.360 nan 0.000 0.452 8 L N 0.816 122.026 121.223 -0.021 0.000 2.072 8 L HA 0.002 4.344 4.340 0.003 0.000 0.205 8 L C 2.272 179.019 176.870 -0.206 0.000 1.079 8 L CA 2.021 56.717 54.840 -0.240 0.000 0.752 8 L CB -0.738 41.004 42.059 -0.528 0.000 0.906 8 L HN 0.167 nan 8.230 nan 0.000 0.436 9 A N -0.379 122.360 122.820 -0.134 0.000 1.908 9 A HA -0.226 4.096 4.320 0.003 0.000 0.218 9 A C 2.461 180.018 177.584 -0.045 0.000 1.181 9 A CA 1.853 53.851 52.037 -0.064 0.000 0.627 9 A CB -0.539 18.453 19.000 -0.014 0.000 0.818 9 A HN 0.482 nan 8.150 nan 0.000 0.445 10 R N -1.146 119.336 120.500 -0.030 0.000 2.075 10 R HA -0.072 4.270 4.340 0.003 0.000 0.232 10 R C 2.292 178.577 176.300 -0.026 0.000 1.126 10 R CA 1.723 57.814 56.100 -0.015 0.000 0.963 10 R CB -0.643 29.657 30.300 0.001 0.000 0.858 10 R HN 0.548 nan 8.270 nan 0.000 0.435 11 T N 1.716 116.250 114.554 -0.034 0.000 2.746 11 T HA -0.097 4.255 4.350 0.003 0.000 0.267 11 T C 1.888 176.526 174.700 -0.103 0.000 1.039 11 T CA 1.046 63.121 62.100 -0.043 0.000 1.142 11 T CB -0.133 68.722 68.868 -0.022 0.000 0.866 11 T HN 0.127 nan 8.240 nan 0.000 0.444 12 L N 0.593 121.728 121.223 -0.147 0.000 2.017 12 L HA -0.083 4.259 4.340 0.003 0.000 0.208 12 L C 2.738 179.527 176.870 -0.135 0.000 1.073 12 L CA 1.382 56.115 54.840 -0.178 0.000 0.745 12 L CB -0.503 41.448 42.059 -0.179 0.000 0.894 12 L HN 0.208 nan 8.230 nan 0.000 0.432 13 K N 0.408 120.764 120.400 -0.073 0.000 2.063 13 K HA -0.191 4.131 4.320 0.003 0.000 0.208 13 K C 2.294 178.872 176.600 -0.037 0.000 1.048 13 K CA 1.388 57.654 56.287 -0.036 0.000 0.928 13 K CB 0.019 32.515 32.500 -0.006 0.000 0.713 13 K HN 0.201 nan 8.250 nan 0.000 0.442 14 R N 0.196 120.672 120.500 -0.039 0.000 2.120 14 R HA -0.056 4.285 4.340 0.003 0.000 0.234 14 R C 1.974 178.248 176.300 -0.043 0.000 1.123 14 R CA 0.923 57.005 56.100 -0.029 0.000 0.975 14 R CB -0.139 30.148 30.300 -0.020 0.000 0.866 14 R HN 0.246 nan 8.270 nan 0.000 0.446 15 L N -0.115 121.063 121.223 -0.076 0.000 2.627 15 L HA 0.142 4.484 4.340 0.003 0.000 0.233 15 L C 0.871 177.669 176.870 -0.119 0.000 1.144 15 L CA 0.282 55.062 54.840 -0.101 0.000 0.892 15 L CB 0.225 42.203 42.059 -0.135 0.000 1.039 15 L HN 0.427 nan 8.230 nan 0.000 0.442 16 G N -0.681 108.071 108.800 -0.081 0.000 2.137 16 G HA2 -0.274 3.688 3.960 0.003 0.000 0.237 16 G HA3 -0.274 3.688 3.960 0.003 0.000 0.237 16 G C 0.768 175.644 174.900 -0.040 0.000 1.002 16 G CA 0.224 45.303 45.100 -0.036 0.000 0.702 16 G HN 0.144 nan 8.290 nan 0.000 0.515 17 M N 0.158 119.671 119.600 -0.145 0.000 2.476 17 M HA 0.140 4.621 4.480 0.003 0.000 0.262 17 M C 0.909 177.284 176.300 0.126 0.000 1.111 17 M CA 0.218 55.384 55.300 -0.223 0.000 1.127 17 M CB -0.496 31.663 32.600 -0.736 0.000 1.376 17 M HN 0.254 nan 8.290 nan 0.000 0.465 18 D N 1.663 122.129 120.400 0.111 0.000 2.356 18 D HA 0.197 4.838 4.640 0.003 0.000 0.272 18 D C 1.123 177.539 176.300 0.193 0.000 1.337 18 D CA 1.234 55.337 54.000 0.172 0.000 0.970 18 D CB 0.016 40.876 40.800 0.099 0.000 1.092 18 D HN 0.603 nan 8.370 nan 0.000 0.516 19 G N 3.861 112.806 108.800 0.242 0.000 2.143 19 G HA2 -0.340 3.621 3.960 0.003 0.000 0.248 19 G HA3 -0.340 3.621 3.960 0.003 0.000 0.248 19 G C 0.265 175.270 174.900 0.174 0.000 0.991 19 G CA 0.211 45.409 45.100 0.162 0.000 0.689 19 G HN 0.630 nan 8.290 nan 0.000 0.522 20 Y N 1.971 122.394 120.300 0.204 0.000 2.677 20 Y HA 0.338 4.890 4.550 0.003 0.000 0.335 20 Y C 1.546 177.527 175.900 0.134 0.000 1.162 20 Y CA 0.592 58.795 58.100 0.173 0.000 1.483 20 Y CB 0.136 38.730 38.460 0.223 0.000 1.209 20 Y HN 0.398 nan 8.280 nan 0.000 0.528 21 R N 4.275 124.490 120.500 -0.476 0.000 3.416 21 R HA -0.245 4.097 4.340 0.003 0.000 0.263 21 R C 1.076 177.297 176.300 -0.133 0.000 1.053 21 R CA 0.815 56.718 56.100 -0.329 0.000 0.705 21 R CB -2.031 28.049 30.300 -0.367 0.000 1.124 21 R HN 1.314 nan 8.270 nan 0.000 0.444 22 G N -0.448 108.304 108.800 -0.080 0.000 2.205 22 G HA2 -0.324 3.638 3.960 0.003 0.000 0.261 22 G HA3 -0.324 3.638 3.960 0.003 0.000 0.261 22 G C 0.295 175.166 174.900 -0.048 0.000 0.980 22 G CA 0.281 45.351 45.100 -0.051 0.000 0.632 22 G HN 0.410 nan 8.290 nan 0.000 0.533 23 I N 2.990 123.531 120.570 -0.049 0.000 2.337 23 I HA 0.369 4.540 4.170 0.003 0.000 0.291 23 I C 1.266 177.379 176.117 -0.005 0.000 1.046 23 I CA -0.043 61.154 61.300 -0.171 0.000 1.324 23 I CB 1.178 38.856 38.000 -0.537 0.000 1.409 23 I HN 0.343 nan 8.210 nan 0.000 0.494 24 S N 5.487 121.183 115.700 -0.006 0.000 2.600 24 S HA 0.154 4.626 4.470 0.003 0.000 0.265 24 S C 0.937 175.661 174.600 0.207 0.000 1.325 24 S CA -0.713 57.552 58.200 0.109 0.000 1.002 24 S CB 1.351 64.604 63.200 0.090 0.000 0.921 24 S HN 0.564 nan 8.310 nan 0.000 0.554 25 L N 1.777 123.157 121.223 0.260 0.000 2.046 25 L HA 0.009 4.351 4.340 0.003 0.000 0.208 25 L C 2.743 179.760 176.870 0.246 0.000 1.077 25 L CA 2.285 57.308 54.840 0.305 0.000 0.747 25 L CB -1.552 40.614 42.059 0.180 0.000 0.896 25 L HN 0.980 nan 8.230 nan 0.000 0.432 26 A N -0.794 122.138 122.820 0.187 0.000 1.940 26 A HA -0.245 4.077 4.320 0.003 0.000 0.219 26 A C 2.163 179.832 177.584 0.142 0.000 1.176 26 A CA 2.004 54.157 52.037 0.193 0.000 0.631 26 A CB -0.694 18.425 19.000 0.198 0.000 0.814 26 A HN 0.595 nan 8.150 nan 0.000 0.446 27 N N -1.150 117.621 118.700 0.117 0.000 2.106 27 N HA -0.175 4.567 4.740 0.003 0.000 0.188 27 N C 1.697 177.229 175.510 0.038 0.000 1.029 27 N CA 1.526 54.640 53.050 0.108 0.000 0.848 27 N CB -0.382 38.111 38.487 0.010 0.000 1.007 27 N HN 0.766 nan 8.380 nan 0.000 0.423 28 W N 1.407 122.708 121.300 0.001 0.000 2.338 28 W HA -0.040 4.621 4.660 0.002 0.000 0.304 28 W C 2.505 179.030 176.519 0.010 0.000 1.212 28 W CA 0.321 57.638 57.345 -0.045 0.000 1.264 28 W CB -0.186 29.247 29.460 -0.046 0.000 1.142 28 W HN 0.025 nan 8.180 nan 0.000 0.512 29 M N -0.850 118.878 119.600 0.213 0.000 2.117 29 M HA -0.203 4.279 4.480 0.003 0.000 0.262 29 M C 2.218 178.408 176.300 -0.182 0.000 1.065 29 M CA 1.299 56.639 55.300 0.067 0.000 1.114 29 M CB -1.966 30.680 32.600 0.077 0.000 1.361 29 M HN 0.223 nan 8.290 nan 0.000 0.408 30 c N 0.632 118.971 118.600 -0.436 0.000 2.425 30 c HA -0.154 4.418 4.570 0.003 0.000 0.277 30 c C 2.807 176.898 174.090 0.002 0.000 1.280 30 c CA 0.848 56.822 56.329 -0.592 0.000 1.744 30 c CB -1.256 41.064 42.510 -0.318 0.000 1.989 30 c HN 0.528 nan 8.230 nan 0.000 0.491 31 L N 2.234 123.520 121.223 0.105 0.000 1.976 31 L HA 0.068 4.410 4.340 0.003 0.000 0.209 31 L C 2.674 179.595 176.870 0.085 0.000 1.071 31 L CA 2.792 57.698 54.840 0.111 0.000 0.746 31 L CB -1.124 40.901 42.059 -0.056 0.000 0.890 31 L HN 0.319 nan 8.230 nan 0.000 0.432 32 A N -0.751 122.150 122.820 0.136 0.000 1.978 32 A HA -0.212 4.110 4.320 0.003 0.000 0.220 32 A C 2.391 179.962 177.584 -0.022 0.000 1.170 32 A CA 1.780 53.846 52.037 0.048 0.000 0.636 32 A CB -0.641 18.350 19.000 -0.015 0.000 0.810 32 A HN 0.438 nan 8.150 nan 0.000 0.448 33 K N -0.787 119.566 120.400 -0.078 0.000 2.001 33 K HA -0.170 4.152 4.320 0.003 0.000 0.208 33 K C 1.796 178.099 176.600 -0.495 0.000 1.048 33 K CA 1.672 57.642 56.287 -0.528 0.000 0.932 33 K CB -0.463 31.781 32.500 -0.428 0.000 0.715 33 K HN 0.690 nan 8.250 nan 0.000 0.437 34 W N 1.778 123.018 121.300 -0.100 0.000 2.436 34 W HA -0.069 4.592 4.660 0.001 0.000 0.284 34 W C 2.290 178.786 176.519 -0.037 0.000 1.225 34 W CA 0.344 57.657 57.345 -0.053 0.000 1.271 34 W CB 0.044 29.491 29.460 -0.022 0.000 1.114 34 W HN 0.155 nan 8.180 nan 0.000 0.559 35 E N -0.367 119.909 120.200 0.127 0.000 2.046 35 E HA -0.134 4.218 4.350 0.003 0.000 0.190 35 E C 2.048 178.671 176.600 0.038 0.000 0.982 35 E CA 1.971 58.429 56.400 0.097 0.000 0.800 35 E CB -0.616 29.122 29.700 0.063 0.000 0.756 35 E HN 0.349 nan 8.360 nan 0.000 0.449 36 S N -2.482 113.195 115.700 -0.038 0.000 2.679 36 S HA 0.327 4.799 4.470 0.003 0.000 0.258 36 S C 1.293 175.823 174.600 -0.117 0.000 1.068 36 S CA 0.500 58.669 58.200 -0.050 0.000 1.115 36 S CB 1.119 64.299 63.200 -0.033 0.000 1.078 36 S HN 0.264 nan 8.310 nan 0.000 0.603 37 G N 1.446 110.090 108.800 -0.260 0.000 2.182 37 G HA2 -0.301 3.661 3.960 0.003 0.000 0.248 37 G HA3 -0.301 3.661 3.960 0.003 0.000 0.248 37 G C 0.247 174.968 174.900 -0.299 0.000 1.042 37 G CA -0.045 44.803 45.100 -0.420 0.000 0.775 37 G HN 0.968 nan 8.290 nan 0.000 0.501 38 Y N -3.011 117.242 120.300 -0.079 0.000 4.177 38 Y HA -0.262 4.291 4.550 0.005 0.000 0.227 38 Y C 0.991 176.916 175.900 0.043 0.000 1.154 38 Y CA 0.445 58.518 58.100 -0.044 0.000 1.887 38 Y CB -1.686 36.792 38.460 0.030 0.000 1.594 38 Y HN 0.582 nan 8.280 nan 0.000 0.668 39 N N 1.262 120.026 118.700 0.107 0.000 2.501 39 N HA 0.182 4.924 4.740 0.003 0.000 0.245 39 N C 0.844 176.398 175.510 0.073 0.000 0.974 39 N CA 0.291 53.397 53.050 0.093 0.000 0.941 39 N CB 1.200 39.711 38.487 0.040 0.000 1.122 39 N HN 0.216 nan 8.380 nan 0.000 0.507 40 T N 1.006 115.629 114.554 0.114 0.000 3.007 40 T HA -0.030 4.322 4.350 0.003 0.000 0.270 40 T C 1.266 176.015 174.700 0.082 0.000 1.107 40 T CA 0.969 63.124 62.100 0.091 0.000 1.118 40 T CB -0.048 68.905 68.868 0.141 0.000 0.889 40 T HN 0.451 nan 8.240 nan 0.000 0.506 41 R N 0.963 121.506 120.500 0.071 0.000 2.310 41 R HA 0.468 4.810 4.340 0.003 0.000 0.202 41 R C 0.967 177.309 176.300 0.070 0.000 0.933 41 R CA 0.103 56.245 56.100 0.070 0.000 1.054 41 R CB -0.010 30.319 30.300 0.049 0.000 0.985 41 R HN 0.471 nan 8.270 nan 0.000 0.489 42 A N 1.703 124.560 122.820 0.061 0.000 2.511 42 A HA 0.200 4.522 4.320 0.003 0.000 0.242 42 A C 0.367 177.979 177.584 0.047 0.000 1.069 42 A CA 0.327 52.392 52.037 0.046 0.000 0.763 42 A CB 0.208 19.229 19.000 0.035 0.000 1.001 42 A HN 0.264 nan 8.150 nan 0.000 0.498 43 T N -0.244 114.315 114.554 0.009 0.000 2.909 43 T HA 0.626 4.978 4.350 0.003 0.000 0.299 43 T C -0.937 173.733 174.700 -0.050 0.000 1.073 43 T CA -0.893 61.163 62.100 -0.074 0.000 0.999 43 T CB 1.609 70.425 68.868 -0.087 0.000 1.098 43 T HN 0.687 nan 8.240 nan 0.000 0.477 44 N N 0.726 119.376 118.700 -0.084 0.000 2.533 44 N HA 0.293 5.035 4.740 0.003 0.000 0.289 44 N C -1.893 173.617 175.510 0.001 0.000 1.103 44 N CA -0.688 52.356 53.050 -0.009 0.000 0.877 44 N CB 1.270 39.765 38.487 0.014 0.000 1.419 44 N HN 0.828 nan 8.380 nan 0.000 0.517 45 Y N 3.238 123.497 120.300 -0.070 0.000 2.359 45 Y HA 0.389 4.941 4.550 0.002 0.000 0.334 45 Y C -0.347 175.541 175.900 -0.020 0.000 1.058 45 Y CA -0.383 57.684 58.100 -0.054 0.000 1.244 45 Y CB 0.644 39.083 38.460 -0.035 0.000 1.187 45 Y HN 0.459 nan 8.280 nan 0.000 0.510 46 N N 6.366 124.661 118.700 -0.674 0.000 2.678 46 N HA 0.170 4.912 4.740 0.003 0.000 0.231 46 N C 0.573 175.570 175.510 -0.855 0.000 1.038 46 N CA 0.331 53.060 53.050 -0.535 0.000 0.932 46 N CB 1.593 39.924 38.487 -0.260 0.000 1.176 46 N HN 0.910 nan 8.380 nan 0.000 0.511 47 A N 2.191 124.543 122.820 -0.781 0.000 1.958 47 A HA -0.165 4.157 4.320 0.003 0.000 0.221 47 A C 2.137 179.598 177.584 -0.205 0.000 1.178 47 A CA 2.174 53.949 52.037 -0.436 0.000 0.642 47 A CB -0.855 18.119 19.000 -0.044 0.000 0.816 47 A HN 0.589 nan 8.150 nan 0.000 0.453 48 G N 0.484 109.186 108.800 -0.163 0.000 2.491 48 G HA2 -0.296 3.666 3.960 0.003 0.000 0.218 48 G HA3 -0.296 3.666 3.960 0.003 0.000 0.218 48 G C 1.089 175.943 174.900 -0.077 0.000 1.180 48 G CA 1.469 46.518 45.100 -0.086 0.000 0.774 48 G HN 0.729 nan 8.290 nan 0.000 0.562 49 D N -1.255 119.081 120.400 -0.106 0.000 2.395 49 D HA 0.077 4.719 4.640 0.003 0.000 0.213 49 D C 1.061 177.316 176.300 -0.075 0.000 1.110 49 D CA -0.398 53.558 54.000 -0.074 0.000 0.835 49 D CB -0.187 40.577 40.800 -0.061 0.000 0.965 49 D HN 0.355 nan 8.370 nan 0.000 0.505 50 R N -0.272 120.158 120.500 -0.116 0.000 3.951 50 R HA -0.151 4.191 4.340 0.003 0.000 0.352 50 R C 0.075 176.401 176.300 0.044 0.000 1.178 50 R CA 0.974 57.074 56.100 0.001 0.000 0.949 50 R CB -2.690 27.664 30.300 0.090 0.000 1.452 50 R HN 0.503 nan 8.270 nan 0.000 0.540 51 S N -0.913 114.740 115.700 -0.079 0.000 2.730 51 S HA 0.732 5.204 4.470 0.003 0.000 0.284 51 S C 0.174 174.779 174.600 0.007 0.000 1.153 51 S CA -0.497 57.703 58.200 -0.000 0.000 0.995 51 S CB 2.617 65.796 63.200 -0.035 0.000 1.058 51 S HN 0.103 nan 8.310 nan 0.000 0.552 52 T N 1.213 115.811 114.554 0.073 0.000 2.933 52 T HA 0.473 4.825 4.350 0.003 0.000 0.305 52 T C -1.824 172.802 174.700 -0.124 0.000 1.092 52 T CA -0.752 61.313 62.100 -0.059 0.000 1.008 52 T CB 1.474 70.229 68.868 -0.188 0.000 1.102 52 T HN 0.628 nan 8.240 nan 0.000 0.469 53 D N 1.588 121.884 120.400 -0.173 0.000 2.198 53 D HA 0.395 5.037 4.640 0.003 0.000 0.245 53 D C -0.919 175.281 176.300 -0.167 0.000 1.079 53 D CA -0.018 53.976 54.000 -0.010 0.000 0.854 53 D CB 1.197 42.046 40.800 0.081 0.000 1.148 53 D HN 0.427 nan 8.370 nan 0.000 0.456 54 Y N 0.314 120.720 120.300 0.177 0.000 2.409 54 Y HA 0.486 5.038 4.550 0.004 0.000 0.343 54 Y C 1.177 177.162 175.900 0.142 0.000 0.973 54 Y CA -0.301 57.887 58.100 0.146 0.000 1.064 54 Y CB 2.111 40.653 38.460 0.137 0.000 1.207 54 Y HN 0.657 nan 8.280 nan 0.000 0.452 55 G N 2.088 111.040 108.800 0.253 0.000 2.642 55 G HA2 -0.313 3.649 3.960 0.003 0.000 0.231 55 G HA3 -0.313 3.649 3.960 0.003 0.000 0.231 55 G C 0.674 175.612 174.900 0.064 0.000 1.338 55 G CA 0.046 45.237 45.100 0.151 0.000 0.883 55 G HN 0.841 nan 8.290 nan 0.000 0.570 56 I N -0.511 120.023 120.570 -0.059 0.000 2.361 56 I HA 0.057 4.229 4.170 0.003 0.000 0.251 56 I C 2.065 177.982 176.117 -0.334 0.000 1.133 56 I CA 1.694 62.843 61.300 -0.252 0.000 1.413 56 I CB -0.133 37.591 38.000 -0.459 0.000 1.073 56 I HN 0.404 nan 8.210 nan 0.000 0.424 57 F N 0.217 120.182 119.950 0.025 0.000 2.695 57 F HA 0.182 4.711 4.527 0.004 0.000 0.303 57 F C 0.590 176.479 175.800 0.148 0.000 1.091 57 F CA -0.425 57.557 58.000 -0.031 0.000 1.300 57 F CB 0.306 39.286 39.000 -0.032 0.000 1.071 57 F HN -0.032 nan 8.300 nan 0.000 0.578 58 Q N 1.288 121.273 119.800 0.308 0.000 2.443 58 Q HA -0.205 4.136 4.340 0.003 0.000 0.337 58 Q C -0.373 175.906 176.000 0.465 0.000 1.401 58 Q CA 0.631 56.628 55.803 0.323 0.000 0.943 58 Q CB -1.876 27.018 28.738 0.260 0.000 1.177 58 Q HN 0.504 nan 8.270 nan 0.000 0.394 59 I N 1.098 121.950 120.570 0.469 0.000 2.496 59 I HA 0.062 4.234 4.170 0.003 0.000 0.285 59 I C 1.291 177.672 176.117 0.440 0.000 1.080 59 I CA 0.034 61.599 61.300 0.442 0.000 1.404 59 I CB 0.547 38.769 38.000 0.370 0.000 1.403 59 I HN 0.164 nan 8.210 nan 0.000 0.539 60 N N 3.727 122.689 118.700 0.438 0.000 2.514 60 N HA 0.010 4.752 4.740 0.003 0.000 0.277 60 N C 1.063 176.800 175.510 0.377 0.000 1.126 60 N CA -0.017 53.267 53.050 0.390 0.000 0.978 60 N CB 1.320 40.010 38.487 0.339 0.000 1.106 60 N HN 0.734 nan 8.380 nan 0.000 0.461 61 S N 3.606 119.487 115.700 0.300 0.000 2.447 61 S HA -0.150 4.322 4.470 0.003 0.000 0.233 61 S C 1.795 176.387 174.600 -0.014 0.000 1.006 61 S CA 0.592 58.913 58.200 0.202 0.000 0.957 61 S CB -0.082 63.289 63.200 0.284 0.000 0.773 61 S HN 0.723 nan 8.310 nan 0.000 0.507 62 R N 0.106 120.510 120.500 -0.159 0.000 2.096 62 R HA -0.072 4.270 4.340 0.003 0.000 0.235 62 R C 1.268 177.122 176.300 -0.744 0.000 1.127 62 R CA 1.832 57.613 56.100 -0.531 0.000 0.968 62 R CB -0.202 29.587 30.300 -0.850 0.000 0.861 62 R HN 0.665 nan 8.270 nan 0.000 0.440 63 Y N -3.795 116.344 120.300 -0.267 0.000 2.589 63 Y HA 0.148 4.700 4.550 0.003 0.000 0.271 63 Y C 1.149 176.511 175.900 -0.897 0.000 1.107 63 Y CA -0.451 57.236 58.100 -0.689 0.000 1.273 63 Y CB 0.102 37.937 38.460 -1.042 0.000 1.266 63 Y HN 0.023 nan 8.280 nan 0.000 0.504 64 W N -0.122 121.242 121.300 0.107 0.000 2.808 64 W HA 0.321 4.983 4.660 0.003 0.000 0.266 64 W C 0.414 176.931 176.519 -0.004 0.000 1.247 64 W CA -0.363 57.007 57.345 0.042 0.000 1.440 64 W CB 0.235 29.736 29.460 0.068 0.000 1.040 64 W HN -0.007 nan 8.180 nan 0.000 0.606 65 c N -0.433 118.255 118.600 0.147 0.000 3.090 65 c HA 0.681 5.253 4.570 0.003 0.000 0.305 65 c C -0.621 173.460 174.090 -0.015 0.000 1.292 65 c CA -1.316 55.043 56.329 0.050 0.000 1.482 65 c CB 1.065 43.597 42.510 0.036 0.000 1.897 65 c HN 0.139 nan 8.230 nan 0.000 0.469 66 N N 0.922 119.596 118.700 -0.043 0.000 2.419 66 N HA 0.502 5.244 4.740 0.003 0.000 0.277 66 N C -0.016 175.455 175.510 -0.064 0.000 1.006 66 N CA -0.106 52.918 53.050 -0.043 0.000 0.923 66 N CB 1.172 39.643 38.487 -0.027 0.000 1.140 66 N HN 0.879 nan 8.380 nan 0.000 0.488 67 D N 1.770 122.152 120.400 -0.030 0.000 2.500 67 D HA 0.187 4.829 4.640 0.003 0.000 0.217 67 D C 1.032 177.346 176.300 0.023 0.000 1.159 67 D CA 0.174 54.167 54.000 -0.013 0.000 0.828 67 D CB -0.435 40.402 40.800 0.062 0.000 1.039 67 D HN 0.679 nan 8.370 nan 0.000 0.512 68 G N 1.960 110.767 108.800 0.012 0.000 2.186 68 G HA2 -0.395 3.567 3.960 0.003 0.000 0.266 68 G HA3 -0.395 3.567 3.960 0.003 0.000 0.266 68 G C 0.725 175.639 174.900 0.024 0.000 0.982 68 G CA 1.023 46.132 45.100 0.014 0.000 0.670 68 G HN 0.647 nan 8.290 nan 0.000 0.533 69 K N -1.267 119.159 120.400 0.044 0.000 2.533 69 K HA 0.353 4.675 4.320 0.003 0.000 0.202 69 K C -0.038 176.600 176.600 0.063 0.000 1.096 69 K CA 0.010 56.328 56.287 0.051 0.000 1.056 69 K CB 0.611 33.148 32.500 0.060 0.000 0.890 69 K HN 0.135 nan 8.250 nan 0.000 0.552 70 T N 3.722 118.304 114.554 0.046 0.000 2.756 70 T HA 0.330 4.682 4.350 0.003 0.000 0.290 70 T C -2.677 172.015 174.700 -0.013 0.000 0.985 70 T CA -1.601 60.515 62.100 0.027 0.000 0.955 70 T CB 1.455 70.330 68.868 0.013 0.000 0.930 70 T HN -0.022 nan 8.240 nan 0.000 0.451 71 P HA 0.203 nan 4.420 nan 0.000 0.264 71 P C 1.065 178.333 177.300 -0.053 0.000 1.193 71 P CA 0.541 63.626 63.100 -0.024 0.000 0.763 71 P CB 0.224 31.915 31.700 -0.015 0.000 0.810 72 G N 2.268 111.039 108.800 -0.048 0.000 2.269 72 G HA2 -0.186 3.776 3.960 0.003 0.000 0.277 72 G HA3 -0.186 3.776 3.960 0.003 0.000 0.277 72 G C 0.542 175.382 174.900 -0.100 0.000 1.008 72 G CA 0.181 45.244 45.100 -0.062 0.000 0.774 72 G HN 0.851 nan 8.290 nan 0.000 0.511 73 A N -1.315 121.436 122.820 -0.114 0.000 2.313 73 A HA 0.869 5.190 4.320 0.003 0.000 0.261 73 A C 0.841 178.338 177.584 -0.145 0.000 1.090 73 A CA 0.312 52.246 52.037 -0.173 0.000 0.807 73 A CB 1.019 19.924 19.000 -0.158 0.000 1.055 73 A HN 1.806 nan 8.150 nan 0.000 0.492 74 V N -1.511 118.290 119.914 -0.190 0.000 3.181 74 V HA 0.756 4.878 4.120 0.003 0.000 0.314 74 V C -0.299 175.681 176.094 -0.191 0.000 1.173 74 V CA -0.841 61.359 62.300 -0.167 0.000 1.052 74 V CB 1.993 33.713 31.823 -0.171 0.000 1.123 74 V HN 0.817 nan 8.190 nan 0.000 0.454 75 N N -0.106 118.460 118.700 -0.222 0.000 2.733 75 N HA 0.511 5.253 4.740 0.003 0.000 0.271 75 N C 0.537 175.763 175.510 -0.474 0.000 1.720 75 N CA 0.234 53.132 53.050 -0.253 0.000 0.803 75 N CB 0.973 39.357 38.487 -0.172 0.000 1.208 75 N HN 0.998 nan 8.380 nan 0.000 0.498 76 A N 0.023 122.626 122.820 -0.362 0.000 1.972 76 A HA -0.106 4.215 4.320 0.003 0.000 0.219 76 A C 1.923 179.450 177.584 -0.095 0.000 1.169 76 A CA 1.247 53.109 52.037 -0.291 0.000 0.635 76 A CB -0.480 18.329 19.000 -0.318 0.000 0.810 76 A HN 0.631 nan 8.150 nan 0.000 0.446 77 c N -2.110 116.530 118.600 0.067 0.000 2.562 77 c HA 0.221 4.793 4.570 0.003 0.000 0.266 77 c C 0.722 174.891 174.090 0.132 0.000 1.382 77 c CA 0.248 56.673 56.329 0.160 0.000 1.742 77 c CB -1.882 40.756 42.510 0.213 0.000 1.812 77 c HN 0.794 nan 8.230 nan 0.000 0.559 78 H N -0.648 118.472 119.070 0.083 0.000 2.756 78 H HA -0.096 4.462 4.556 0.003 0.000 0.315 78 H C -0.669 174.682 175.328 0.038 0.000 1.210 78 H CA 0.623 56.699 56.048 0.047 0.000 1.150 78 H CB -1.620 28.166 29.762 0.038 0.000 1.463 78 H HN 0.509 nan 8.280 nan 0.000 0.427 79 L N -3.222 118.056 121.223 0.091 0.000 2.469 79 L HA 0.683 5.025 4.340 0.003 0.000 0.256 79 L C 0.103 176.981 176.870 0.013 0.000 1.006 79 L CA -0.957 53.919 54.840 0.059 0.000 0.832 79 L CB 1.836 43.931 42.059 0.060 0.000 1.421 79 L HN 0.043 nan 8.230 nan 0.000 0.410 80 S N -0.360 115.337 115.700 -0.006 0.000 2.564 80 S HA 0.195 4.666 4.470 0.003 0.000 0.278 80 S C 1.175 175.711 174.600 -0.107 0.000 1.333 80 S CA -0.228 57.941 58.200 -0.050 0.000 1.048 80 S CB 0.618 63.795 63.200 -0.039 0.000 0.900 80 S HN 0.789 nan 8.310 nan 0.000 0.505 81 c N 3.585 122.046 118.600 -0.231 0.000 2.419 81 c HA -0.019 4.552 4.570 0.003 0.000 0.283 81 c C 3.021 176.894 174.090 -0.362 0.000 1.373 81 c CA 0.949 56.998 56.329 -0.467 0.000 1.781 81 c CB -1.934 39.868 42.510 -1.180 0.000 1.886 81 c HN 1.003 nan 8.230 nan 0.000 0.520 82 S N 1.083 116.659 115.700 -0.207 0.000 2.383 82 S HA -0.161 4.311 4.470 0.003 0.000 0.229 82 S C 2.053 176.636 174.600 -0.030 0.000 1.030 82 S CA 1.538 59.689 58.200 -0.081 0.000 1.002 82 S CB -0.265 62.911 63.200 -0.041 0.000 0.829 82 S HN 0.654 nan 8.310 nan 0.000 0.467 83 A N 0.964 123.767 122.820 -0.029 0.000 2.076 83 A HA 0.085 4.407 4.320 0.003 0.000 0.220 83 A C 1.828 179.430 177.584 0.029 0.000 1.160 83 A CA 1.139 53.179 52.037 0.006 0.000 0.653 83 A CB -0.556 18.451 19.000 0.011 0.000 0.801 83 A HN 0.616 nan 8.150 nan 0.000 0.455 84 L N -0.950 120.290 121.223 0.029 0.000 2.629 84 L HA 0.204 4.546 4.340 0.003 0.000 0.230 84 L C 0.830 177.767 176.870 0.112 0.000 1.151 84 L CA 0.005 54.896 54.840 0.085 0.000 0.924 84 L CB -0.085 42.049 42.059 0.126 0.000 1.137 84 L HN 0.302 nan 8.230 nan 0.000 0.457 85 L N -0.278 120.999 121.223 0.090 0.000 2.959 85 L HA 0.174 4.516 4.340 0.003 0.000 0.259 85 L C 0.746 177.661 176.870 0.075 0.000 1.185 85 L CA -0.151 54.752 54.840 0.105 0.000 0.998 85 L CB 0.201 42.337 42.059 0.128 0.000 1.337 85 L HN 0.355 nan 8.230 nan 0.000 0.555 86 Q N -1.161 118.677 119.800 0.063 0.000 2.256 86 Q HA 0.176 4.518 4.340 0.003 0.000 0.232 86 Q C -0.314 175.725 176.000 0.066 0.000 0.965 86 Q CA -0.695 55.139 55.803 0.052 0.000 0.908 86 Q CB 1.243 30.005 28.738 0.040 0.000 1.209 86 Q HN -0.056 nan 8.270 nan 0.000 0.489 87 D N 0.279 120.707 120.400 0.046 0.000 2.178 87 D HA -0.100 4.542 4.640 0.003 0.000 0.202 87 D C 0.039 176.401 176.300 0.103 0.000 0.974 87 D CA 1.018 55.042 54.000 0.041 0.000 0.841 87 D CB -0.045 40.739 40.800 -0.027 0.000 0.953 87 D HN 0.485 nan 8.370 nan 0.000 0.478 88 N N 1.159 119.907 118.700 0.081 0.000 2.422 88 N HA 0.039 4.781 4.740 0.003 0.000 0.264 88 N C 0.766 176.330 175.510 0.090 0.000 1.063 88 N CA -0.140 52.967 53.050 0.095 0.000 0.959 88 N CB 0.910 39.427 38.487 0.050 0.000 1.087 88 N HN 0.108 nan 8.380 nan 0.000 0.483 89 I N 1.291 121.917 120.570 0.093 0.000 3.810 89 I HA 0.216 4.388 4.170 0.003 0.000 0.322 89 I C 1.464 177.579 176.117 -0.004 0.000 1.288 89 I CA -0.287 61.023 61.300 0.016 0.000 1.143 89 I CB 0.028 37.960 38.000 -0.113 0.000 1.012 89 I HN 0.325 nan 8.210 nan 0.000 0.423 90 A N 1.919 124.741 122.820 0.003 0.000 1.908 90 A HA -0.223 4.099 4.320 0.003 0.000 0.218 90 A C 1.921 179.498 177.584 -0.012 0.000 1.181 90 A CA 2.271 54.298 52.037 -0.016 0.000 0.627 90 A CB -0.564 18.431 19.000 -0.009 0.000 0.818 90 A HN 0.504 nan 8.150 nan 0.000 0.445 91 D N -0.121 120.287 120.400 0.012 0.000 2.117 91 D HA -0.019 4.623 4.640 0.003 0.000 0.198 91 D C 2.254 178.579 176.300 0.042 0.000 0.982 91 D CA 1.450 55.465 54.000 0.025 0.000 0.828 91 D CB -0.468 40.353 40.800 0.035 0.000 0.967 91 D HN 0.431 nan 8.370 nan 0.000 0.464 92 A N 0.709 123.570 122.820 0.069 0.000 1.933 92 A HA -0.131 4.191 4.320 0.003 0.000 0.218 92 A C 2.532 180.204 177.584 0.148 0.000 1.175 92 A CA 1.132 53.259 52.037 0.150 0.000 0.628 92 A CB -0.676 18.418 19.000 0.157 0.000 0.814 92 A HN 0.142 nan 8.150 nan 0.000 0.444 93 V N -0.294 119.651 119.914 0.051 0.000 2.307 93 V HA -0.211 3.911 4.120 0.003 0.000 0.245 93 V C 3.035 178.988 176.094 -0.234 0.000 1.045 93 V CA 1.884 64.109 62.300 -0.126 0.000 1.024 93 V CB -1.132 30.594 31.823 -0.162 0.000 0.651 93 V HN 0.603 nan 8.190 nan 0.000 0.449 94 A N -1.428 121.312 122.820 -0.135 0.000 1.969 94 A HA -0.262 4.060 4.320 0.003 0.000 0.218 94 A C 2.346 179.875 177.584 -0.093 0.000 1.169 94 A CA 1.936 53.898 52.037 -0.125 0.000 0.635 94 A CB -0.986 17.983 19.000 -0.052 0.000 0.810 94 A HN 0.606 nan 8.150 nan 0.000 0.445 95 c N -1.075 117.499 118.600 -0.043 0.000 2.467 95 c HA 0.323 4.895 4.570 0.003 0.000 0.279 95 c C 3.083 177.109 174.090 -0.106 0.000 1.347 95 c CA 0.775 57.100 56.329 -0.007 0.000 1.748 95 c CB -1.163 41.394 42.510 0.078 0.000 1.977 95 c HN 0.658 nan 8.230 nan 0.000 0.501 96 A N 0.435 123.168 122.820 -0.145 0.000 1.969 96 A HA -0.121 4.201 4.320 0.003 0.000 0.218 96 A C 2.179 179.672 177.584 -0.151 0.000 1.169 96 A CA 1.523 53.453 52.037 -0.180 0.000 0.635 96 A CB -0.475 18.141 19.000 -0.639 0.000 0.810 96 A HN 0.736 nan 8.150 nan 0.000 0.445 97 K N -0.949 119.274 120.400 -0.295 0.000 2.097 97 K HA -0.063 4.259 4.320 0.003 0.000 0.205 97 K C 2.299 178.869 176.600 -0.051 0.000 1.050 97 K CA 0.931 57.038 56.287 -0.299 0.000 0.938 97 K CB -0.111 31.984 32.500 -0.675 0.000 0.718 97 K HN 0.120 nan 8.250 nan 0.000 0.442 98 R N 0.963 121.412 120.500 -0.086 0.000 2.075 98 R HA -0.042 4.300 4.340 0.003 0.000 0.232 98 R C 2.172 178.333 176.300 -0.230 0.000 1.126 98 R CA 0.854 56.943 56.100 -0.018 0.000 0.963 98 R CB -0.762 29.596 30.300 0.096 0.000 0.858 98 R HN 0.031 nan 8.270 nan 0.000 0.435 99 V N 1.279 120.802 119.914 -0.653 0.000 2.287 99 V HA -0.191 3.931 4.120 0.003 0.000 0.248 99 V C 1.711 177.474 176.094 -0.551 0.000 1.053 99 V CA 1.731 63.288 62.300 -1.240 0.000 1.027 99 V CB -0.753 30.271 31.823 -1.332 0.000 0.646 99 V HN 0.185 nan 8.190 nan 0.000 0.447 103 P HA -0.091 nan 4.420 nan 0.000 0.212 103 P C 0.359 177.650 177.300 -0.014 0.000 1.178 103 P CA 2.043 65.156 63.100 0.022 0.000 0.915 103 P CB 0.084 31.810 31.700 0.044 0.000 0.788 104 Q N -2.143 117.631 119.800 -0.043 0.000 2.275 104 Q HA 0.492 4.834 4.340 0.003 0.000 0.314 104 Q C 0.031 175.972 176.000 -0.098 0.000 0.851 104 Q CA -0.211 55.556 55.803 -0.060 0.000 1.083 104 Q CB 0.262 28.972 28.738 -0.047 0.000 1.341 104 Q HN 0.170 nan 8.270 nan 0.000 0.402 105 G N 1.059 109.786 108.800 -0.123 0.000 2.661 105 G HA2 -0.226 3.736 3.960 0.003 0.000 0.685 105 G HA3 -0.226 3.736 3.960 0.003 0.000 0.685 105 G C -0.079 174.646 174.900 -0.293 0.000 1.298 105 G CA -0.319 44.658 45.100 -0.205 0.000 0.855 105 G HN 0.405 nan 8.290 nan 0.000 0.560 106 I N 0.853 121.113 120.570 -0.517 0.000 3.001 106 I HA -0.043 4.129 4.170 0.003 0.000 0.268 106 I C 2.690 178.459 176.117 -0.580 0.000 1.267 106 I CA 1.370 62.261 61.300 -0.682 0.000 1.472 106 I CB -0.181 37.035 38.000 -1.307 0.000 1.089 106 I HN 0.606 nan 8.210 nan 0.000 0.468 107 R N 1.218 121.441 120.500 -0.461 0.000 2.357 107 R HA -0.016 4.326 4.340 0.003 0.000 0.202 107 R C 1.610 177.926 176.300 0.027 0.000 1.047 107 R CA 0.975 57.060 56.100 -0.025 0.000 1.034 107 R CB -0.976 29.389 30.300 0.108 0.000 0.875 107 R HN 0.360 nan 8.270 nan 0.000 0.473 108 A N 1.324 124.079 122.820 -0.109 0.000 1.978 108 A HA -0.107 4.214 4.320 0.003 0.000 0.220 108 A C 0.666 178.131 177.584 -0.200 0.000 1.170 108 A CA 0.564 52.456 52.037 -0.242 0.000 0.636 108 A CB -0.470 18.203 19.000 -0.544 0.000 0.810 108 A HN 0.443 nan 8.150 nan 0.000 0.448 109 W N -0.048 121.250 121.300 -0.004 0.000 2.331 109 W HA 0.368 5.029 4.660 0.003 0.000 0.306 109 W C 0.802 177.405 176.519 0.141 0.000 1.162 109 W CA -0.772 56.621 57.345 0.080 0.000 1.232 109 W CB 1.198 30.722 29.460 0.105 0.000 1.235 109 W HN -0.008 nan 8.180 nan 0.000 0.479 110 V N 3.938 124.023 119.914 0.286 0.000 2.332 110 V HA -0.334 3.788 4.120 0.003 0.000 0.248 110 V C 2.313 178.520 176.094 0.189 0.000 1.055 110 V CA 2.590 65.008 62.300 0.196 0.000 1.038 110 V CB -1.068 30.829 31.823 0.123 0.000 0.651 110 V HN 0.750 nan 8.190 nan 0.000 0.450 111 A N -0.921 122.037 122.820 0.230 0.000 1.940 111 A HA -0.302 4.020 4.320 0.003 0.000 0.219 111 A C 1.953 179.597 177.584 0.100 0.000 1.176 111 A CA 2.071 54.193 52.037 0.142 0.000 0.631 111 A CB -0.907 18.213 19.000 0.200 0.000 0.814 111 A HN 0.776 nan 8.150 nan 0.000 0.446 112 W N 0.611 121.947 121.300 0.060 0.000 2.381 112 W HA -0.153 4.509 4.660 0.003 0.000 0.301 112 W C 2.312 178.810 176.519 -0.037 0.000 1.205 112 W CA 1.847 59.191 57.345 -0.002 0.000 1.285 112 W CB -0.130 29.343 29.460 0.023 0.000 1.133 112 W HN 0.242 nan 8.180 nan 0.000 0.521 113 R N 0.069 120.612 120.500 0.071 0.000 2.081 113 R HA -0.173 4.168 4.340 0.003 0.000 0.235 113 R C 1.960 178.098 176.300 -0.270 0.000 1.131 113 R CA 1.696 57.702 56.100 -0.157 0.000 0.960 113 R CB -0.713 29.627 30.300 0.066 0.000 0.856 113 R HN 0.213 nan 8.270 nan 0.000 0.436 114 N N 0.626 119.213 118.700 -0.188 0.000 2.106 114 N HA -0.130 4.612 4.740 0.003 0.000 0.188 114 N C 1.291 176.582 175.510 -0.365 0.000 1.029 114 N CA 1.327 54.238 53.050 -0.232 0.000 0.848 114 N CB 0.004 38.384 38.487 -0.178 0.000 1.007 114 N HN 0.324 nan 8.380 nan 0.000 0.423 115 R N -1.230 118.979 120.500 -0.486 0.000 2.535 115 R HA 0.384 4.726 4.340 0.003 0.000 0.323 115 R C 0.523 176.531 176.300 -0.487 0.000 0.979 115 R CA 0.037 55.760 56.100 -0.628 0.000 1.120 115 R CB -0.252 29.281 30.300 -1.280 0.000 1.306 115 R HN 0.176 nan 8.270 nan 0.000 0.540 116 c N -0.037 118.214 118.600 -0.582 0.000 3.054 116 c HA 0.162 4.733 4.570 0.003 0.000 0.527 116 c C 1.063 174.659 174.090 -0.824 0.000 1.347 116 c CA -0.129 55.827 56.329 -0.622 0.000 2.453 116 c CB 0.236 42.301 42.510 -0.742 0.000 3.406 116 c HN 0.475 nan 8.230 nan 0.000 0.562 117 Q N 2.108 121.148 119.800 -1.265 0.000 2.274 117 Q HA 0.065 4.407 4.340 0.003 0.000 0.280 117 Q C -0.114 175.614 176.000 -0.453 0.000 1.047 117 Q CA 0.862 56.030 55.803 -1.058 0.000 0.907 117 Q CB -0.137 27.992 28.738 -1.015 0.000 1.171 117 Q HN 0.639 nan 8.270 nan 0.000 0.381 118 N N 1.726 120.270 118.700 -0.260 0.000 2.741 118 N HA -0.211 4.531 4.740 0.003 0.000 0.250 118 N C -1.114 174.324 175.510 -0.120 0.000 1.115 118 N CA 0.573 53.540 53.050 -0.137 0.000 0.724 118 N CB -0.242 38.175 38.487 -0.116 0.000 1.090 118 N HN 0.539 nan 8.380 nan 0.000 0.558 119 R N 0.245 120.670 120.500 -0.125 0.000 2.902 119 R HA 0.292 4.634 4.340 0.003 0.000 0.258 119 R C -0.524 175.773 176.300 -0.006 0.000 1.071 119 R CA -0.747 55.311 56.100 -0.070 0.000 1.024 119 R CB 0.567 30.819 30.300 -0.080 0.000 1.184 119 R HN 0.002 nan 8.270 nan 0.000 0.492 120 D N 2.149 122.562 120.400 0.022 0.000 2.402 120 D HA 0.062 4.704 4.640 0.003 0.000 0.235 120 D C 0.968 177.330 176.300 0.103 0.000 1.226 120 D CA -0.087 53.941 54.000 0.047 0.000 0.918 120 D CB 0.744 41.561 40.800 0.028 0.000 1.043 120 D HN 0.354 nan 8.370 nan 0.000 0.506 121 V N 2.007 122.011 119.914 0.150 0.000 3.650 121 V HA 0.099 4.221 4.120 0.003 0.000 0.271 121 V C 2.044 178.314 176.094 0.293 0.000 1.281 121 V CA 0.102 62.584 62.300 0.303 0.000 1.120 121 V CB -0.455 31.536 31.823 0.280 0.000 0.856 121 V HN 0.248 nan 8.190 nan 0.000 0.443 122 R N 2.335 122.929 120.500 0.156 0.000 2.133 122 R HA -0.269 4.073 4.340 0.003 0.000 0.247 122 R C 2.419 178.778 176.300 0.099 0.000 1.151 122 R CA 2.387 58.559 56.100 0.120 0.000 0.971 122 R CB -0.751 29.592 30.300 0.072 0.000 0.866 122 R HN 0.865 nan 8.270 nan 0.000 0.447 123 Q N -0.081 119.736 119.800 0.029 0.000 2.173 123 Q HA -0.258 4.084 4.340 0.003 0.000 0.208 123 Q C 1.264 177.227 176.000 -0.062 0.000 0.989 123 Q CA 1.900 57.661 55.803 -0.070 0.000 0.872 123 Q CB -0.682 27.939 28.738 -0.196 0.000 0.909 123 Q HN 0.466 nan 8.270 nan 0.000 0.420 124 Y N 1.101 121.454 120.300 0.088 0.000 2.483 124 Y HA -0.075 4.476 4.550 0.002 0.000 0.291 124 Y C 2.004 177.948 175.900 0.072 0.000 1.143 124 Y CA 1.162 59.323 58.100 0.101 0.000 1.289 124 Y CB 0.323 38.867 38.460 0.140 0.000 0.983 124 Y HN 0.259 nan 8.280 nan 0.000 0.556 125 V N -4.093 115.933 119.914 0.188 0.000 3.398 125 V HA 0.239 4.361 4.120 0.003 0.000 0.298 125 V C 0.127 176.266 176.094 0.074 0.000 1.496 125 V CA -0.483 61.889 62.300 0.121 0.000 1.044 125 V CB -0.034 31.861 31.823 0.120 0.000 0.880 125 V HN -0.119 nan 8.190 nan 0.000 0.443 126 Q N 2.093 121.929 119.800 0.060 0.000 2.271 126 Q HA 0.430 4.772 4.340 0.003 0.000 0.273 126 Q C 1.412 177.428 176.000 0.027 0.000 1.051 126 Q CA 1.220 57.045 55.803 0.036 0.000 0.901 126 Q CB 0.603 29.354 28.738 0.022 0.000 1.174 126 Q HN 1.003 nan 8.270 nan 0.000 0.385 127 G N 1.958 110.773 108.800 0.024 0.000 2.184 127 G HA2 -0.325 3.637 3.960 0.003 0.000 0.264 127 G HA3 -0.325 3.637 3.960 0.003 0.000 0.264 127 G C 0.766 175.677 174.900 0.019 0.000 0.975 127 G CA 0.224 45.335 45.100 0.019 0.000 0.642 127 G HN 0.662 nan 8.290 nan 0.000 0.536 128 c N 0.657 119.271 118.600 0.024 0.000 2.594 128 c HA 0.519 5.090 4.570 0.003 0.000 0.265 128 c C 2.314 176.415 174.090 0.019 0.000 1.351 128 c CA 0.621 56.962 56.329 0.020 0.000 1.744 128 c CB -0.966 41.558 42.510 0.024 0.000 1.890 128 c HN 2.080 nan 8.230 nan 0.000 0.551 129 G N 1.453 110.266 108.800 0.021 0.000 2.246 129 G HA2 -0.153 3.809 3.960 0.003 0.000 0.273 129 G HA3 -0.153 3.809 3.960 0.003 0.000 0.273 129 G C 0.011 174.923 174.900 0.021 0.000 1.055 129 G CA 0.584 45.695 45.100 0.019 0.000 0.851 129 G HN 0.881 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.931 119.914 0.028 0.000 2.409 130 V HA 0.000 4.122 4.120 0.003 0.000 0.244 130 V CA 0.000 62.319 62.300 0.031 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