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 1gfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGANNAcHLS 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 0.000 176.573 176.600 -0.045 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.104 0.000 0.838 1 K CB 0.000 32.351 32.500 -0.248 0.000 1.064 2 V N 5.113 124.996 119.914 -0.051 0.000 2.311 2 V HA 0.400 4.524 4.120 0.005 0.000 0.275 2 V C -0.238 175.881 176.094 0.041 0.000 1.022 2 V CA -0.579 61.754 62.300 0.055 0.000 0.830 2 V CB 0.200 32.051 31.823 0.047 0.000 1.012 2 V HN 0.569 nan 8.190 nan 0.000 0.452 3 F N 2.406 122.365 119.950 0.015 0.000 2.450 3 F HA 0.237 4.767 4.527 0.004 0.000 0.339 3 F C 1.188 176.962 175.800 -0.043 0.000 1.146 3 F CA 0.170 58.140 58.000 -0.049 0.000 1.267 3 F CB 0.635 39.550 39.000 -0.141 0.000 1.178 3 F HN 0.452 nan 8.300 nan 0.000 0.585 4 E N 1.570 121.837 120.200 0.112 0.000 2.319 4 E HA 0.166 4.519 4.350 0.005 0.000 0.268 4 E C 0.962 177.507 176.600 -0.092 0.000 1.050 4 E CA -0.601 55.826 56.400 0.045 0.000 0.878 4 E CB 1.283 30.997 29.700 0.022 0.000 1.066 4 E HN 0.546 nan 8.360 nan 0.000 0.406 5 R N 1.544 121.966 120.500 -0.130 0.000 2.154 5 R HA -0.255 4.088 4.340 0.005 0.000 0.236 5 R C 1.843 178.028 176.300 -0.191 0.000 1.121 5 R CA 2.541 58.479 56.100 -0.270 0.000 0.915 5 R CB -0.607 29.691 30.300 -0.003 0.000 0.856 5 R HN 0.684 nan 8.270 nan 0.000 0.431 6 c N 0.583 119.143 118.600 -0.068 0.000 2.422 6 c HA -0.047 4.527 4.570 0.005 0.000 0.279 6 c C 2.574 176.644 174.090 -0.034 0.000 1.305 6 c CA 0.790 57.096 56.329 -0.039 0.000 1.757 6 c CB -0.972 41.532 42.510 -0.009 0.000 1.962 6 c HN 0.667 nan 8.230 nan 0.000 0.499 7 E N 0.654 120.848 120.200 -0.011 0.000 2.058 7 E HA -0.250 4.103 4.350 0.005 0.000 0.194 7 E C 2.058 178.697 176.600 0.065 0.000 0.997 7 E CA 1.258 57.691 56.400 0.055 0.000 0.801 7 E CB -0.198 29.563 29.700 0.103 0.000 0.746 7 E HN 0.541 nan 8.360 nan 0.000 0.450 8 L N 0.784 121.981 121.223 -0.044 0.000 2.093 8 L HA -0.030 4.313 4.340 0.005 0.000 0.208 8 L C 2.280 178.999 176.870 -0.251 0.000 1.085 8 L CA 2.036 56.678 54.840 -0.331 0.000 0.755 8 L CB -0.629 41.036 42.059 -0.656 0.000 0.904 8 L HN 0.165 nan 8.230 nan 0.000 0.435 9 A N -0.185 122.535 122.820 -0.166 0.000 1.908 9 A HA -0.239 4.084 4.320 0.005 0.000 0.218 9 A C 2.438 179.988 177.584 -0.057 0.000 1.181 9 A CA 1.996 53.983 52.037 -0.084 0.000 0.627 9 A CB -0.560 18.421 19.000 -0.032 0.000 0.818 9 A HN 0.521 nan 8.150 nan 0.000 0.445 10 R N -1.201 119.273 120.500 -0.042 0.000 2.090 10 R HA -0.053 4.290 4.340 0.005 0.000 0.228 10 R C 2.256 178.535 176.300 -0.035 0.000 1.110 10 R CA 1.606 57.692 56.100 -0.023 0.000 0.973 10 R CB -0.651 29.646 30.300 -0.005 0.000 0.869 10 R HN 0.532 nan 8.270 nan 0.000 0.440 11 T N 1.799 116.324 114.554 -0.048 0.000 2.746 11 T HA -0.095 4.258 4.350 0.005 0.000 0.267 11 T C 1.895 176.529 174.700 -0.110 0.000 1.039 11 T CA 1.075 63.143 62.100 -0.053 0.000 1.142 11 T CB -0.138 68.712 68.868 -0.030 0.000 0.866 11 T HN 0.124 nan 8.240 nan 0.000 0.444 12 L N 0.544 121.671 121.223 -0.159 0.000 2.056 12 L HA -0.072 4.271 4.340 0.005 0.000 0.207 12 L C 2.720 179.517 176.870 -0.122 0.000 1.078 12 L CA 1.314 56.048 54.840 -0.175 0.000 0.749 12 L CB -0.477 41.474 42.059 -0.181 0.000 0.901 12 L HN 0.204 nan 8.230 nan 0.000 0.433 13 K N 0.496 120.856 120.400 -0.067 0.000 2.032 13 K HA -0.189 4.134 4.320 0.005 0.000 0.209 13 K C 2.281 178.861 176.600 -0.033 0.000 1.048 13 K CA 1.416 57.686 56.287 -0.029 0.000 0.927 13 K CB 0.009 32.507 32.500 -0.004 0.000 0.712 13 K HN 0.201 nan 8.250 nan 0.000 0.441 14 R N 0.253 120.731 120.500 -0.036 0.000 2.152 14 R HA -0.081 4.262 4.340 0.005 0.000 0.232 14 R C 1.963 178.238 176.300 -0.042 0.000 1.117 14 R CA 0.949 57.032 56.100 -0.028 0.000 0.981 14 R CB -0.182 30.105 30.300 -0.021 0.000 0.870 14 R HN 0.248 nan 8.270 nan 0.000 0.451 15 L N -0.124 121.055 121.223 -0.073 0.000 2.612 15 L HA 0.153 4.496 4.340 0.005 0.000 0.230 15 L C 0.908 177.709 176.870 -0.114 0.000 1.140 15 L CA 0.270 55.051 54.840 -0.098 0.000 0.896 15 L CB 0.210 42.188 42.059 -0.134 0.000 1.065 15 L HN 0.435 nan 8.230 nan 0.000 0.447 16 G N -0.671 108.084 108.800 -0.075 0.000 2.137 16 G HA2 -0.280 3.683 3.960 0.005 0.000 0.237 16 G HA3 -0.280 3.683 3.960 0.005 0.000 0.237 16 G C 0.796 175.674 174.900 -0.038 0.000 1.002 16 G CA 0.207 45.287 45.100 -0.034 0.000 0.702 16 G HN 0.132 nan 8.290 nan 0.000 0.515 17 M N 0.229 119.754 119.600 -0.124 0.000 2.447 17 M HA 0.127 4.610 4.480 0.005 0.000 0.264 17 M C 0.920 177.310 176.300 0.150 0.000 1.095 17 M CA 0.322 55.508 55.300 -0.190 0.000 1.125 17 M CB -0.534 31.707 32.600 -0.598 0.000 1.389 17 M HN 0.256 nan 8.290 nan 0.000 0.459 18 D N 1.321 121.802 120.400 0.134 0.000 2.346 18 D HA 0.277 4.920 4.640 0.005 0.000 0.267 18 D C 1.143 177.559 176.300 0.194 0.000 1.320 18 D CA 1.138 55.248 54.000 0.184 0.000 0.951 18 D CB -0.101 40.763 40.800 0.107 0.000 1.079 18 D HN 0.579 nan 8.370 nan 0.000 0.509 19 G N 3.666 112.610 108.800 0.239 0.000 2.141 19 G HA2 -0.332 3.631 3.960 0.005 0.000 0.242 19 G HA3 -0.332 3.631 3.960 0.005 0.000 0.242 19 G C 0.255 175.256 174.900 0.168 0.000 0.982 19 G CA 0.094 45.288 45.100 0.157 0.000 0.662 19 G HN 0.591 nan 8.290 nan 0.000 0.527 20 Y N 2.466 122.882 120.300 0.192 0.000 2.729 20 Y HA 0.339 4.892 4.550 0.005 0.000 0.331 20 Y C 1.497 177.479 175.900 0.135 0.000 1.208 20 Y CA 0.471 58.670 58.100 0.164 0.000 1.521 20 Y CB 0.344 38.929 38.460 0.209 0.000 1.233 20 Y HN 0.356 nan 8.280 nan 0.000 0.539 21 R N 4.072 124.288 120.500 -0.475 0.000 3.516 21 R HA -0.212 4.131 4.340 0.005 0.000 0.271 21 R C 1.035 177.251 176.300 -0.140 0.000 1.098 21 R CA 0.983 56.890 56.100 -0.321 0.000 0.732 21 R CB -2.242 27.880 30.300 -0.296 0.000 1.152 21 R HN 1.455 nan 8.270 nan 0.000 0.455 22 G N -0.572 108.176 108.800 -0.088 0.000 2.162 22 G HA2 -0.330 3.633 3.960 0.005 0.000 0.260 22 G HA3 -0.330 3.633 3.960 0.005 0.000 0.260 22 G C 0.269 175.129 174.900 -0.067 0.000 0.976 22 G CA 0.373 45.437 45.100 -0.060 0.000 0.655 22 G HN 0.425 nan 8.290 nan 0.000 0.533 23 I N 2.613 123.142 120.570 -0.067 0.000 2.297 23 I HA 0.387 4.560 4.170 0.005 0.000 0.291 23 I C 1.207 177.289 176.117 -0.058 0.000 1.033 23 I CA -0.205 60.971 61.300 -0.206 0.000 1.253 23 I CB 1.372 39.027 38.000 -0.575 0.000 1.396 23 I HN 0.319 nan 8.210 nan 0.000 0.476 24 S N 5.530 121.205 115.700 -0.041 0.000 2.576 24 S HA 0.065 4.538 4.470 0.005 0.000 0.272 24 S C 0.994 175.690 174.600 0.160 0.000 1.352 24 S CA -0.620 57.625 58.200 0.075 0.000 1.021 24 S CB 1.105 64.346 63.200 0.069 0.000 0.887 24 S HN 0.614 nan 8.310 nan 0.000 0.542 25 L N 2.209 123.575 121.223 0.239 0.000 2.079 25 L HA 0.027 4.370 4.340 0.005 0.000 0.210 25 L C 2.613 179.625 176.870 0.236 0.000 1.081 25 L CA 2.339 57.358 54.840 0.298 0.000 0.752 25 L CB -1.540 40.627 42.059 0.179 0.000 0.896 25 L HN 0.962 nan 8.230 nan 0.000 0.433 26 A N -0.869 122.055 122.820 0.175 0.000 1.972 26 A HA -0.197 4.126 4.320 0.005 0.000 0.219 26 A C 2.134 179.805 177.584 0.145 0.000 1.169 26 A CA 1.726 53.874 52.037 0.186 0.000 0.635 26 A CB -0.683 18.437 19.000 0.200 0.000 0.810 26 A HN 0.620 nan 8.150 nan 0.000 0.446 27 N N -1.080 117.684 118.700 0.106 0.000 2.171 27 N HA -0.161 4.582 4.740 0.005 0.000 0.184 27 N C 1.655 177.185 175.510 0.033 0.000 1.021 27 N CA 1.371 54.485 53.050 0.107 0.000 0.854 27 N CB -0.319 38.167 38.487 -0.001 0.000 0.994 27 N HN 0.773 nan 8.380 nan 0.000 0.426 28 W N 1.291 122.591 121.300 0.000 0.000 2.363 28 W HA -0.025 4.637 4.660 0.004 0.000 0.296 28 W C 2.446 178.962 176.519 -0.005 0.000 1.212 28 W CA 0.204 57.512 57.345 -0.063 0.000 1.260 28 W CB -0.109 29.314 29.460 -0.062 0.000 1.131 28 W HN 0.018 nan 8.180 nan 0.000 0.530 29 M N -0.872 118.849 119.600 0.202 0.000 2.132 29 M HA -0.189 4.294 4.480 0.005 0.000 0.263 29 M C 2.208 178.411 176.300 -0.162 0.000 1.065 29 M CA 1.217 56.564 55.300 0.078 0.000 1.122 29 M CB -1.968 30.685 32.600 0.088 0.000 1.365 29 M HN 0.192 nan 8.290 nan 0.000 0.411 30 c N 0.608 118.950 118.600 -0.429 0.000 2.422 30 c HA -0.135 4.438 4.570 0.005 0.000 0.279 30 c C 2.786 176.842 174.090 -0.057 0.000 1.305 30 c CA 0.680 56.625 56.329 -0.640 0.000 1.757 30 c CB -1.249 41.020 42.510 -0.401 0.000 1.962 30 c HN 0.507 nan 8.230 nan 0.000 0.499 31 L N 1.978 123.246 121.223 0.075 0.000 2.005 31 L HA 0.135 4.478 4.340 0.005 0.000 0.207 31 L C 2.691 179.613 176.870 0.087 0.000 1.072 31 L CA 2.604 57.504 54.840 0.101 0.000 0.744 31 L CB -1.085 40.933 42.059 -0.068 0.000 0.895 31 L HN 0.296 nan 8.230 nan 0.000 0.433 32 A N -0.470 122.445 122.820 0.159 0.000 1.908 32 A HA -0.268 4.055 4.320 0.005 0.000 0.218 32 A C 2.321 179.860 177.584 -0.075 0.000 1.181 32 A CA 2.048 54.150 52.037 0.109 0.000 0.627 32 A CB -0.665 18.416 19.000 0.135 0.000 0.818 32 A HN 0.477 nan 8.150 nan 0.000 0.445 33 K N -0.661 119.608 120.400 -0.219 0.000 1.991 33 K HA -0.188 4.135 4.320 0.005 0.000 0.212 33 K C 1.611 177.836 176.600 -0.625 0.000 1.049 33 K CA 2.115 57.944 56.287 -0.764 0.000 0.932 33 K CB -0.712 31.354 32.500 -0.725 0.000 0.717 33 K HN 0.630 nan 8.250 nan 0.000 0.441 34 W N 1.120 122.336 121.300 -0.139 0.000 2.467 34 W HA -0.010 4.652 4.660 0.002 0.000 0.275 34 W C 2.123 178.621 176.519 -0.035 0.000 1.239 34 W CA 0.400 57.703 57.345 -0.071 0.000 1.266 34 W CB 0.161 29.595 29.460 -0.042 0.000 1.112 34 W HN 0.158 nan 8.180 nan 0.000 0.576 35 E N -0.408 119.875 120.200 0.138 0.000 2.076 35 E HA -0.108 4.245 4.350 0.005 0.000 0.190 35 E C 1.926 178.567 176.600 0.069 0.000 0.979 35 E CA 1.796 58.273 56.400 0.129 0.000 0.807 35 E CB -0.364 29.409 29.700 0.122 0.000 0.761 35 E HN 0.330 nan 8.360 nan 0.000 0.454 36 S N -2.616 113.075 115.700 -0.015 0.000 2.820 36 S HA 0.321 4.794 4.470 0.005 0.000 0.265 36 S C 1.231 175.769 174.600 -0.104 0.000 1.043 36 S CA 0.442 58.623 58.200 -0.031 0.000 1.245 36 S CB 0.963 64.159 63.200 -0.007 0.000 1.187 36 S HN 0.234 nan 8.310 nan 0.000 0.673 37 G N 1.453 110.096 108.800 -0.261 0.000 2.176 37 G HA2 -0.321 3.642 3.960 0.005 0.000 0.252 37 G HA3 -0.321 3.642 3.960 0.005 0.000 0.252 37 G C 0.267 174.993 174.900 -0.290 0.000 1.024 37 G CA 0.050 44.912 45.100 -0.398 0.000 0.755 37 G HN 1.048 nan 8.290 nan 0.000 0.507 38 Y N -2.954 117.303 120.300 -0.072 0.000 4.032 38 Y HA -0.250 4.304 4.550 0.007 0.000 0.230 38 Y C 0.937 176.862 175.900 0.042 0.000 1.202 38 Y CA 0.462 58.536 58.100 -0.043 0.000 1.878 38 Y CB -1.754 36.715 38.460 0.015 0.000 1.586 38 Y HN 0.591 nan 8.280 nan 0.000 0.673 39 N N 1.153 119.919 118.700 0.110 0.000 2.469 39 N HA 0.206 4.949 4.740 0.005 0.000 0.253 39 N C 0.842 176.394 175.510 0.069 0.000 0.970 39 N CA 0.243 53.349 53.050 0.092 0.000 0.940 39 N CB 1.273 39.786 38.487 0.044 0.000 1.128 39 N HN 0.208 nan 8.380 nan 0.000 0.503 40 T N 1.089 115.701 114.554 0.098 0.000 2.962 40 T HA -0.023 4.330 4.350 0.005 0.000 0.270 40 T C 1.274 176.017 174.700 0.071 0.000 1.088 40 T CA 0.963 63.108 62.100 0.075 0.000 1.127 40 T CB -0.034 68.900 68.868 0.109 0.000 0.883 40 T HN 0.469 nan 8.240 nan 0.000 0.493 41 R N 1.006 121.544 120.500 0.063 0.000 2.317 41 R HA 0.480 4.823 4.340 0.005 0.000 0.208 41 R C 1.057 177.396 176.300 0.066 0.000 0.914 41 R CA 0.113 56.253 56.100 0.066 0.000 1.060 41 R CB -0.040 30.287 30.300 0.046 0.000 1.015 41 R HN 0.465 nan 8.270 nan 0.000 0.498 42 A N 1.821 124.676 122.820 0.058 0.000 2.565 42 A HA 0.131 4.454 4.320 0.005 0.000 0.237 42 A C 0.342 177.951 177.584 0.041 0.000 1.053 42 A CA 0.578 52.643 52.037 0.046 0.000 0.755 42 A CB 0.102 19.127 19.000 0.042 0.000 0.980 42 A HN 0.292 nan 8.150 nan 0.000 0.506 43 T N -0.171 114.386 114.554 0.006 0.000 2.923 43 T HA 0.604 4.957 4.350 0.005 0.000 0.311 43 T C -0.957 173.720 174.700 -0.038 0.000 1.183 43 T CA -0.869 61.189 62.100 -0.069 0.000 1.020 43 T CB 1.554 70.363 68.868 -0.098 0.000 1.165 43 T HN 0.709 nan 8.240 nan 0.000 0.482 44 N N 0.735 119.398 118.700 -0.061 0.000 2.500 44 N HA 0.351 5.094 4.740 0.005 0.000 0.291 44 N C -1.823 173.699 175.510 0.020 0.000 1.092 44 N CA -0.670 52.384 53.050 0.006 0.000 0.890 44 N CB 1.331 39.834 38.487 0.026 0.000 1.466 44 N HN 0.816 nan 8.380 nan 0.000 0.507 45 Y N 2.983 123.248 120.300 -0.059 0.000 2.304 45 Y HA 0.426 4.978 4.550 0.004 0.000 0.328 45 Y C -0.410 175.482 175.900 -0.013 0.000 1.123 45 Y CA -0.407 57.665 58.100 -0.046 0.000 1.218 45 Y CB 0.766 39.207 38.460 -0.033 0.000 1.207 45 Y HN 0.465 nan 8.280 nan 0.000 0.495 46 N N 5.824 124.109 118.700 -0.691 0.000 2.699 46 N HA 0.203 4.947 4.740 0.005 0.000 0.232 46 N C 0.336 175.342 175.510 -0.840 0.000 1.027 46 N CA 0.231 52.965 53.050 -0.526 0.000 0.920 46 N CB 1.676 40.004 38.487 -0.265 0.000 1.148 46 N HN 0.880 nan 8.380 nan 0.000 0.509 47 A N 1.866 124.284 122.820 -0.669 0.000 1.978 47 A HA -0.095 4.228 4.320 0.005 0.000 0.220 47 A C 2.083 179.554 177.584 -0.189 0.000 1.170 47 A CA 1.950 53.761 52.037 -0.377 0.000 0.636 47 A CB -0.587 18.396 19.000 -0.027 0.000 0.810 47 A HN 0.595 nan 8.150 nan 0.000 0.448 48 G N 0.303 109.007 108.800 -0.161 0.000 2.418 48 G HA2 -0.218 3.745 3.960 0.005 0.000 0.217 48 G HA3 -0.218 3.745 3.960 0.005 0.000 0.217 48 G C 1.099 175.951 174.900 -0.081 0.000 1.158 48 G CA 1.406 46.453 45.100 -0.087 0.000 0.771 48 G HN 0.711 nan 8.290 nan 0.000 0.545 49 D N -1.446 118.882 120.400 -0.119 0.000 2.469 49 D HA 0.042 4.686 4.640 0.005 0.000 0.215 49 D C 0.868 177.115 176.300 -0.089 0.000 1.154 49 D CA -0.412 53.537 54.000 -0.085 0.000 0.832 49 D CB -0.167 40.593 40.800 -0.067 0.000 1.008 49 D HN 0.257 nan 8.370 nan 0.000 0.506 50 R N 0.164 120.578 120.500 -0.144 0.000 3.770 50 R HA -0.139 4.204 4.340 0.005 0.000 0.305 50 R C -0.029 176.290 176.300 0.032 0.000 1.184 50 R CA 0.996 57.082 56.100 -0.023 0.000 0.823 50 R CB -2.915 27.439 30.300 0.090 0.000 1.285 50 R HN 0.508 nan 8.270 nan 0.000 0.499 51 S N -0.969 114.674 115.700 -0.094 0.000 2.718 51 S HA 0.753 5.226 4.470 0.005 0.000 0.300 51 S C 0.062 174.680 174.600 0.030 0.000 1.117 51 S CA -0.532 57.673 58.200 0.010 0.000 1.002 51 S CB 2.905 66.092 63.200 -0.021 0.000 1.092 51 S HN 0.106 nan 8.310 nan 0.000 0.542 52 T N 1.439 116.059 114.554 0.110 0.000 2.912 52 T HA 0.472 4.825 4.350 0.005 0.000 0.299 52 T C -1.780 172.863 174.700 -0.095 0.000 1.052 52 T CA -0.722 61.369 62.100 -0.015 0.000 0.996 52 T CB 1.427 70.236 68.868 -0.098 0.000 1.070 52 T HN 0.639 nan 8.240 nan 0.000 0.465 53 D N 1.807 122.116 120.400 -0.152 0.000 2.198 53 D HA 0.372 5.015 4.640 0.005 0.000 0.245 53 D C -0.868 175.329 176.300 -0.172 0.000 1.079 53 D CA 0.001 54.002 54.000 0.003 0.000 0.854 53 D CB 1.230 42.086 40.800 0.092 0.000 1.148 53 D HN 0.434 nan 8.370 nan 0.000 0.456 54 Y N 0.260 120.669 120.300 0.183 0.000 2.409 54 Y HA 0.483 5.037 4.550 0.007 0.000 0.343 54 Y C 1.198 177.185 175.900 0.145 0.000 0.973 54 Y CA -0.359 57.831 58.100 0.150 0.000 1.064 54 Y CB 2.112 40.656 38.460 0.140 0.000 1.207 54 Y HN 0.650 nan 8.280 nan 0.000 0.452 55 G N 1.984 110.934 108.800 0.250 0.000 2.698 55 G HA2 -0.317 3.646 3.960 0.005 0.000 0.233 55 G HA3 -0.317 3.646 3.960 0.005 0.000 0.233 55 G C 0.662 175.599 174.900 0.063 0.000 1.352 55 G CA 0.020 45.207 45.100 0.145 0.000 0.879 55 G HN 0.883 nan 8.290 nan 0.000 0.567 56 I N -0.461 120.067 120.570 -0.071 0.000 2.454 56 I HA 0.028 4.201 4.170 0.005 0.000 0.254 56 I C 2.016 177.975 176.117 -0.264 0.000 1.156 56 I CA 1.749 62.911 61.300 -0.231 0.000 1.433 56 I CB -0.162 37.576 38.000 -0.438 0.000 1.082 56 I HN 0.419 nan 8.210 nan 0.000 0.432 57 F N -0.017 119.960 119.950 0.045 0.000 2.678 57 F HA 0.183 4.713 4.527 0.005 0.000 0.305 57 F C 0.605 176.520 175.800 0.192 0.000 1.090 57 F CA -0.529 57.477 58.000 0.010 0.000 1.272 57 F CB 0.361 39.367 39.000 0.010 0.000 1.060 57 F HN -0.044 nan 8.300 nan 0.000 0.576 58 Q N 1.333 121.343 119.800 0.349 0.000 2.453 58 Q HA -0.201 4.142 4.340 0.005 0.000 0.330 58 Q C -0.357 175.920 176.000 0.462 0.000 1.417 58 Q CA 0.644 56.653 55.803 0.343 0.000 0.902 58 Q CB -1.902 27.006 28.738 0.283 0.000 1.154 58 Q HN 0.516 nan 8.270 nan 0.000 0.395 59 I N 1.220 122.075 120.570 0.475 0.000 2.471 59 I HA 0.049 4.222 4.170 0.005 0.000 0.286 59 I C 1.290 177.688 176.117 0.468 0.000 1.079 59 I CA 0.050 61.612 61.300 0.437 0.000 1.398 59 I CB 0.529 38.743 38.000 0.356 0.000 1.403 59 I HN 0.157 nan 8.210 nan 0.000 0.530 60 N N 3.983 122.978 118.700 0.492 0.000 2.520 60 N HA -0.007 4.736 4.740 0.005 0.000 0.273 60 N C 1.075 176.846 175.510 0.434 0.000 1.155 60 N CA -0.024 53.296 53.050 0.450 0.000 0.967 60 N CB 1.240 39.970 38.487 0.405 0.000 1.092 60 N HN 0.709 nan 8.380 nan 0.000 0.457 61 S N 3.600 119.504 115.700 0.340 0.000 2.447 61 S HA -0.152 4.321 4.470 0.005 0.000 0.233 61 S C 1.774 176.374 174.600 -0.001 0.000 1.006 61 S CA 0.535 58.871 58.200 0.228 0.000 0.957 61 S CB -0.088 63.296 63.200 0.306 0.000 0.773 61 S HN 0.723 nan 8.310 nan 0.000 0.507 62 R N 0.285 120.696 120.500 -0.149 0.000 2.127 62 R HA -0.109 4.234 4.340 0.005 0.000 0.238 62 R C 1.033 176.859 176.300 -0.790 0.000 1.134 62 R CA 1.804 57.573 56.100 -0.551 0.000 0.975 62 R CB -0.178 29.576 30.300 -0.911 0.000 0.865 62 R HN 0.674 nan 8.270 nan 0.000 0.447 63 Y N -4.222 115.882 120.300 -0.326 0.000 2.494 63 Y HA 0.188 4.741 4.550 0.005 0.000 0.271 63 Y C 1.068 176.495 175.900 -0.788 0.000 1.113 63 Y CA -0.705 56.974 58.100 -0.701 0.000 1.240 63 Y CB 0.005 37.754 38.460 -1.185 0.000 1.268 63 Y HN -0.002 nan 8.280 nan 0.000 0.510 64 W N 0.219 121.594 121.300 0.126 0.000 2.735 64 W HA 0.322 4.985 4.660 0.005 0.000 0.264 64 W C 0.468 176.991 176.519 0.007 0.000 1.233 64 W CA -0.091 57.289 57.345 0.058 0.000 1.408 64 W CB 0.328 29.839 29.460 0.086 0.000 1.038 64 W HN 0.009 nan 8.180 nan 0.000 0.603 65 c N -0.436 118.274 118.600 0.184 0.000 2.994 65 c HA 0.665 5.238 4.570 0.005 0.000 0.304 65 c C -0.610 173.473 174.090 -0.011 0.000 1.273 65 c CA -1.364 55.001 56.329 0.061 0.000 1.537 65 c CB 0.964 43.489 42.510 0.024 0.000 2.001 65 c HN 0.165 nan 8.230 nan 0.000 0.471 66 N N 0.958 119.632 118.700 -0.044 0.000 2.419 66 N HA 0.485 5.228 4.740 0.005 0.000 0.277 66 N C 0.053 175.526 175.510 -0.063 0.000 1.006 66 N CA -0.076 52.948 53.050 -0.044 0.000 0.923 66 N CB 1.052 39.520 38.487 -0.032 0.000 1.140 66 N HN 0.860 nan 8.380 nan 0.000 0.488 67 D N 1.963 122.347 120.400 -0.027 0.000 2.503 67 D HA 0.192 4.835 4.640 0.005 0.000 0.218 67 D C 1.126 177.441 176.300 0.026 0.000 1.183 67 D CA 0.160 54.157 54.000 -0.005 0.000 0.827 67 D CB -0.406 40.442 40.800 0.080 0.000 1.034 67 D HN 0.690 nan 8.370 nan 0.000 0.510 68 G N 2.056 110.863 108.800 0.012 0.000 2.196 68 G HA2 -0.408 3.555 3.960 0.005 0.000 0.268 68 G HA3 -0.408 3.555 3.960 0.005 0.000 0.268 68 G C 0.779 175.692 174.900 0.022 0.000 0.975 68 G CA 0.990 46.097 45.100 0.012 0.000 0.648 68 G HN 0.645 nan 8.290 nan 0.000 0.538 69 K N -0.615 119.810 120.400 0.042 0.000 2.592 69 K HA 0.403 4.726 4.320 0.005 0.000 0.203 69 K C -0.235 176.403 176.600 0.062 0.000 1.070 69 K CA -0.001 56.315 56.287 0.048 0.000 1.062 69 K CB 0.588 33.121 32.500 0.054 0.000 0.814 69 K HN 0.136 nan 8.250 nan 0.000 0.502 70 T N 3.533 118.113 114.554 0.043 0.000 2.772 70 T HA 0.317 4.670 4.350 0.005 0.000 0.288 70 T C -2.706 171.983 174.700 -0.018 0.000 0.994 70 T CA -1.632 60.483 62.100 0.025 0.000 0.951 70 T CB 1.516 70.393 68.868 0.015 0.000 0.933 70 T HN 0.028 nan 8.240 nan 0.000 0.447 71 P HA 0.184 nan 4.420 nan 0.000 0.261 71 P C 1.062 178.324 177.300 -0.064 0.000 1.183 71 P CA 0.587 63.668 63.100 -0.032 0.000 0.761 71 P CB 0.165 31.851 31.700 -0.022 0.000 0.785 72 G N 2.465 111.230 108.800 -0.058 0.000 2.296 72 G HA2 -0.175 3.788 3.960 0.005 0.000 0.282 72 G HA3 -0.175 3.788 3.960 0.005 0.000 0.282 72 G C 0.540 175.371 174.900 -0.115 0.000 1.014 72 G CA 0.137 45.193 45.100 -0.073 0.000 0.812 72 G HN 0.849 nan 8.290 nan 0.000 0.508 73 A N -0.848 121.898 122.820 -0.125 0.000 2.313 73 A HA 0.705 5.028 4.320 0.005 0.000 0.261 73 A C 0.478 177.966 177.584 -0.162 0.000 1.090 73 A CA 0.328 52.255 52.037 -0.183 0.000 0.807 73 A CB 0.484 19.393 19.000 -0.152 0.000 1.055 73 A HN 0.558 nan 8.150 nan 0.000 0.492 74 N N -0.377 118.197 118.700 -0.211 0.000 2.531 74 N HA 0.520 5.263 4.740 0.005 0.000 0.290 74 N C -0.814 174.585 175.510 -0.186 0.000 1.257 74 N CA -0.573 52.368 53.050 -0.182 0.000 0.863 74 N CB 0.943 39.316 38.487 -0.189 0.000 1.320 74 N HN 0.601 nan 8.380 nan 0.000 0.538 75 N N -0.052 118.523 118.700 -0.209 0.000 2.711 75 N HA 0.329 5.072 4.740 0.005 0.000 0.263 75 N C -0.529 174.751 175.510 -0.384 0.000 1.667 75 N CA -0.356 52.567 53.050 -0.212 0.000 0.785 75 N CB 0.404 38.787 38.487 -0.172 0.000 1.231 75 N HN 0.596 nan 8.380 nan 0.000 0.503 76 A N -0.012 122.665 122.820 -0.239 0.000 1.972 76 A HA -0.092 4.231 4.320 0.005 0.000 0.219 76 A C 1.785 179.387 177.584 0.030 0.000 1.169 76 A CA 1.228 53.179 52.037 -0.143 0.000 0.635 76 A CB -0.455 18.492 19.000 -0.087 0.000 0.810 76 A HN 0.636 nan 8.150 nan 0.000 0.446 77 c N -1.801 116.884 118.600 0.141 0.000 2.626 77 c HA 0.244 4.818 4.570 0.005 0.000 0.266 77 c C 0.610 174.806 174.090 0.177 0.000 1.317 77 c CA -0.060 56.386 56.329 0.195 0.000 1.716 77 c CB -2.035 40.602 42.510 0.212 0.000 1.819 77 c HN 0.785 nan 8.230 nan 0.000 0.578 78 H N -0.507 118.618 119.070 0.092 0.000 2.592 78 H HA -0.144 4.415 4.556 0.005 0.000 0.323 78 H C -0.441 174.912 175.328 0.042 0.000 1.117 78 H CA 0.525 56.605 56.048 0.053 0.000 1.120 78 H CB -1.536 28.252 29.762 0.043 0.000 1.561 78 H HN 0.485 nan 8.280 nan 0.000 0.409 79 L N -0.340 120.938 121.223 0.091 0.000 2.393 79 L HA 0.451 4.794 4.340 0.005 0.000 0.260 79 L C 0.266 177.142 176.870 0.009 0.000 1.002 79 L CA -0.966 53.908 54.840 0.056 0.000 0.818 79 L CB 2.180 44.273 42.059 0.057 0.000 1.369 79 L HN 0.245 nan 8.230 nan 0.000 0.412 80 S N -0.360 115.333 115.700 -0.012 0.000 2.565 80 S HA 0.088 4.561 4.470 0.005 0.000 0.276 80 S C 1.092 175.621 174.600 -0.119 0.000 1.326 80 S CA -0.669 57.499 58.200 -0.055 0.000 1.045 80 S CB 1.042 64.217 63.200 -0.041 0.000 0.918 80 S HN 0.717 nan 8.310 nan 0.000 0.505 81 c N 3.482 121.935 118.600 -0.245 0.000 2.409 81 c HA -0.037 4.536 4.570 0.005 0.000 0.284 81 c C 3.046 176.889 174.090 -0.412 0.000 1.354 81 c CA 1.089 57.102 56.329 -0.528 0.000 1.787 81 c CB -1.922 39.851 42.510 -1.228 0.000 1.900 81 c HN 1.008 nan 8.230 nan 0.000 0.520 82 S N 1.053 116.621 115.700 -0.220 0.000 2.400 82 S HA -0.155 4.318 4.470 0.005 0.000 0.232 82 S C 2.006 176.585 174.600 -0.036 0.000 1.025 82 S CA 1.524 59.674 58.200 -0.083 0.000 0.993 82 S CB -0.267 62.910 63.200 -0.039 0.000 0.808 82 S HN 0.651 nan 8.310 nan 0.000 0.478 83 A N 0.820 123.617 122.820 -0.039 0.000 2.125 83 A HA 0.137 4.460 4.320 0.005 0.000 0.219 83 A C 1.808 179.404 177.584 0.019 0.000 1.156 83 A CA 0.995 53.030 52.037 -0.002 0.000 0.671 83 A CB -0.516 18.487 19.000 0.004 0.000 0.794 83 A HN 0.616 nan 8.150 nan 0.000 0.459 84 L N -0.952 120.282 121.223 0.019 0.000 2.629 84 L HA 0.224 4.567 4.340 0.005 0.000 0.230 84 L C 0.741 177.676 176.870 0.110 0.000 1.151 84 L CA 0.014 54.902 54.840 0.080 0.000 0.924 84 L CB -0.006 42.131 42.059 0.131 0.000 1.137 84 L HN 0.301 nan 8.230 nan 0.000 0.457 85 L N -0.836 120.439 121.223 0.086 0.000 3.122 85 L HA 0.248 4.591 4.340 0.005 0.000 0.274 85 L C 0.388 177.297 176.870 0.064 0.000 1.222 85 L CA -0.107 54.793 54.840 0.101 0.000 1.028 85 L CB 0.353 42.489 42.059 0.129 0.000 1.386 85 L HN 0.283 nan 8.230 nan 0.000 0.578 86 Q N 0.084 119.913 119.800 0.050 0.000 2.306 86 Q HA 0.060 4.403 4.340 0.005 0.000 0.241 86 Q C 0.102 176.127 176.000 0.041 0.000 0.948 86 Q CA -0.485 55.339 55.803 0.036 0.000 0.886 86 Q CB 1.521 30.276 28.738 0.029 0.000 1.227 86 Q HN 0.012 nan 8.270 nan 0.000 0.457 87 D N 0.353 120.765 120.400 0.019 0.000 2.178 87 D HA -0.107 4.536 4.640 0.005 0.000 0.202 87 D C 0.200 176.530 176.300 0.051 0.000 0.974 87 D CA 0.950 54.950 54.000 0.001 0.000 0.841 87 D CB 0.089 40.855 40.800 -0.056 0.000 0.953 87 D HN 0.365 nan 8.370 nan 0.000 0.478 88 N N 1.134 119.860 118.700 0.044 0.000 2.430 88 N HA 0.019 4.762 4.740 0.005 0.000 0.265 88 N C 0.907 176.456 175.510 0.065 0.000 1.100 88 N CA -0.098 52.989 53.050 0.061 0.000 0.961 88 N CB 0.880 39.384 38.487 0.028 0.000 1.075 88 N HN 0.113 nan 8.380 nan 0.000 0.478 89 I N 1.512 122.128 120.570 0.077 0.000 3.735 89 I HA 0.180 4.353 4.170 0.005 0.000 0.310 89 I C 1.672 177.778 176.117 -0.019 0.000 1.270 89 I CA -0.228 61.075 61.300 0.005 0.000 1.207 89 I CB 0.011 37.954 38.000 -0.096 0.000 1.013 89 I HN 0.348 nan 8.210 nan 0.000 0.452 90 A N 2.198 125.013 122.820 -0.009 0.000 1.884 90 A HA -0.260 4.063 4.320 0.005 0.000 0.219 90 A C 1.950 179.522 177.584 -0.019 0.000 1.197 90 A CA 2.496 54.518 52.037 -0.024 0.000 0.637 90 A CB -0.729 18.262 19.000 -0.015 0.000 0.827 90 A HN 0.512 nan 8.150 nan 0.000 0.450 91 D N -0.245 120.157 120.400 0.003 0.000 2.144 91 D HA -0.021 4.622 4.640 0.005 0.000 0.199 91 D C 2.215 178.536 176.300 0.035 0.000 0.984 91 D CA 1.478 55.488 54.000 0.016 0.000 0.834 91 D CB -0.478 40.337 40.800 0.026 0.000 0.955 91 D HN 0.455 nan 8.370 nan 0.000 0.465 92 A N 0.604 123.456 122.820 0.052 0.000 1.930 92 A HA -0.105 4.219 4.320 0.005 0.000 0.217 92 A C 2.504 180.184 177.584 0.160 0.000 1.175 92 A CA 0.913 53.026 52.037 0.127 0.000 0.627 92 A CB -0.588 18.471 19.000 0.099 0.000 0.815 92 A HN 0.140 nan 8.150 nan 0.000 0.443 93 V N -0.339 119.609 119.914 0.057 0.000 2.358 93 V HA -0.192 3.931 4.120 0.005 0.000 0.246 93 V C 3.024 179.002 176.094 -0.194 0.000 1.047 93 V CA 1.764 64.015 62.300 -0.081 0.000 1.035 93 V CB -0.948 30.783 31.823 -0.154 0.000 0.658 93 V HN 0.604 nan 8.190 nan 0.000 0.452 94 A N -1.341 121.410 122.820 -0.115 0.000 1.933 94 A HA -0.277 4.046 4.320 0.005 0.000 0.218 94 A C 2.385 179.923 177.584 -0.077 0.000 1.175 94 A CA 2.042 54.013 52.037 -0.110 0.000 0.628 94 A CB -1.081 17.892 19.000 -0.045 0.000 0.814 94 A HN 0.601 nan 8.150 nan 0.000 0.444 95 c N -0.922 117.664 118.600 -0.023 0.000 2.457 95 c HA 0.244 4.817 4.570 0.005 0.000 0.278 95 c C 3.142 177.181 174.090 -0.086 0.000 1.309 95 c CA 0.902 57.232 56.329 0.002 0.000 1.735 95 c CB -1.243 41.312 42.510 0.075 0.000 1.992 95 c HN 0.665 nan 8.230 nan 0.000 0.493 96 A N 0.397 123.158 122.820 -0.097 0.000 1.933 96 A HA -0.169 4.154 4.320 0.005 0.000 0.218 96 A C 2.194 179.720 177.584 -0.096 0.000 1.175 96 A CA 1.768 53.724 52.037 -0.135 0.000 0.628 96 A CB -0.516 18.113 19.000 -0.618 0.000 0.814 96 A HN 0.756 nan 8.150 nan 0.000 0.444 97 K N -0.942 119.309 120.400 -0.249 0.000 2.097 97 K HA -0.132 4.191 4.320 0.005 0.000 0.205 97 K C 2.309 178.920 176.600 0.018 0.000 1.050 97 K CA 1.334 57.473 56.287 -0.248 0.000 0.938 97 K CB -0.128 31.963 32.500 -0.683 0.000 0.718 97 K HN 0.317 nan 8.250 nan 0.000 0.442 98 R N 1.493 121.974 120.500 -0.032 0.000 2.083 98 R HA -0.115 4.228 4.340 0.005 0.000 0.237 98 R C 1.869 178.136 176.300 -0.055 0.000 1.137 98 R CA 1.487 57.609 56.100 0.037 0.000 0.951 98 R CB -0.901 29.455 30.300 0.093 0.000 0.851 98 R HN -0.025 nan 8.270 nan 0.000 0.434 99 V N 0.730 120.412 119.914 -0.387 0.000 2.255 99 V HA -0.257 3.866 4.120 0.005 0.000 0.247 99 V C 2.330 178.253 176.094 -0.286 0.000 1.051 99 V CA 1.983 63.800 62.300 -0.806 0.000 1.018 99 V CB -0.800 30.322 31.823 -1.170 0.000 0.641 99 V HN 0.472 nan 8.190 nan 0.000 0.445 100 V N -1.303 118.577 119.914 -0.056 0.000 3.141 100 V HA -0.062 4.061 4.120 0.005 0.000 0.265 100 V C 2.185 178.320 176.094 0.069 0.000 1.126 100 V CA 1.368 63.695 62.300 0.045 0.000 1.141 100 V CB -1.010 30.925 31.823 0.186 0.000 0.743 100 V HN 0.436 nan 8.190 nan 0.000 0.492 101 R N 0.395 120.959 120.500 0.107 0.000 2.280 101 R HA 0.073 4.416 4.340 0.005 0.000 0.207 101 R C 0.287 176.620 176.300 0.056 0.000 1.043 101 R CA 0.521 56.677 56.100 0.094 0.000 1.006 101 R CB -0.181 30.199 30.300 0.134 0.000 0.885 101 R HN 0.548 nan 8.270 nan 0.000 0.467 102 D N 0.036 120.469 120.400 0.054 0.000 2.358 102 D HA 0.051 4.694 4.640 0.005 0.000 0.244 102 D C -1.203 175.097 176.300 -0.000 0.000 1.163 102 D CA -1.825 52.204 54.000 0.048 0.000 0.945 102 D CB 0.669 41.528 40.800 0.099 0.000 1.152 102 D HN -0.158 nan 8.370 nan 0.000 0.451 103 P HA -0.236 nan 4.420 nan 0.000 0.216 103 P C 0.923 178.197 177.300 -0.043 0.000 1.157 103 P CA 1.556 64.642 63.100 -0.024 0.000 0.880 103 P CB 0.273 31.961 31.700 -0.021 0.000 0.791 104 Q N -0.734 119.035 119.800 -0.053 0.000 2.226 104 Q HA 0.020 4.363 4.340 0.005 0.000 0.204 104 Q C 1.501 177.435 176.000 -0.110 0.000 0.975 104 Q CA 0.911 56.671 55.803 -0.072 0.000 0.866 104 Q CB -0.521 28.169 28.738 -0.080 0.000 0.915 104 Q HN 0.341 nan 8.270 nan 0.000 0.440 105 G N 1.073 109.804 108.800 -0.115 0.000 2.547 105 G HA2 -0.375 3.588 3.960 0.005 0.000 0.271 105 G HA3 -0.375 3.588 3.960 0.005 0.000 0.271 105 G C 0.479 175.251 174.900 -0.213 0.000 1.209 105 G CA 0.114 45.123 45.100 -0.152 0.000 0.959 105 G HN 0.345 nan 8.290 nan 0.000 0.563 106 I N 1.589 121.929 120.570 -0.385 0.000 2.700 106 I HA 0.003 4.176 4.170 0.005 0.000 0.261 106 I C 2.614 178.499 176.117 -0.386 0.000 1.219 106 I CA 1.850 62.823 61.300 -0.545 0.000 1.463 106 I CB -0.212 37.034 38.000 -1.256 0.000 1.092 106 I HN 0.486 nan 8.210 nan 0.000 0.452 107 R N 0.205 120.524 120.500 -0.301 0.000 2.328 107 R HA -0.034 4.309 4.340 0.005 0.000 0.207 107 R C 2.264 178.582 176.300 0.031 0.000 1.056 107 R CA 0.791 56.882 56.100 -0.016 0.000 1.016 107 R CB -0.431 29.876 30.300 0.011 0.000 0.872 107 R HN 0.465 nan 8.270 nan 0.000 0.471 108 A N 0.773 123.537 122.820 -0.093 0.000 1.940 108 A HA -0.145 4.178 4.320 0.005 0.000 0.219 108 A C 0.407 177.886 177.584 -0.176 0.000 1.176 108 A CA 0.730 52.623 52.037 -0.240 0.000 0.631 108 A CB -0.247 18.405 19.000 -0.581 0.000 0.814 108 A HN 0.304 nan 8.150 nan 0.000 0.446 109 W N 0.286 121.593 121.300 0.011 0.000 2.387 109 W HA 0.361 5.024 4.660 0.005 0.000 0.310 109 W C 0.725 177.329 176.519 0.143 0.000 1.181 109 W CA -0.718 56.679 57.345 0.087 0.000 1.333 109 W CB 0.916 30.439 29.460 0.105 0.000 1.286 109 W HN 0.017 nan 8.180 nan 0.000 0.455 110 V N 3.840 123.928 119.914 0.289 0.000 2.490 110 V HA -0.325 3.798 4.120 0.005 0.000 0.250 110 V C 2.295 178.508 176.094 0.198 0.000 1.061 110 V CA 2.448 64.870 62.300 0.203 0.000 1.064 110 V CB -0.986 30.913 31.823 0.128 0.000 0.670 110 V HN 0.720 nan 8.190 nan 0.000 0.461 111 A N -0.913 122.052 122.820 0.242 0.000 1.933 111 A HA -0.278 4.045 4.320 0.005 0.000 0.218 111 A C 1.943 179.609 177.584 0.137 0.000 1.175 111 A CA 1.843 53.978 52.037 0.163 0.000 0.628 111 A CB -0.839 18.291 19.000 0.216 0.000 0.814 111 A HN 0.753 nan 8.150 nan 0.000 0.444 112 W N 0.786 122.137 121.300 0.085 0.000 2.358 112 W HA -0.168 4.496 4.660 0.005 0.000 0.303 112 W C 2.338 178.852 176.519 -0.009 0.000 1.208 112 W CA 1.916 59.275 57.345 0.023 0.000 1.274 112 W CB -0.100 29.376 29.460 0.027 0.000 1.138 112 W HN 0.248 nan 8.180 nan 0.000 0.515 113 R N -0.027 120.587 120.500 0.189 0.000 2.073 113 R HA -0.179 4.164 4.340 0.005 0.000 0.234 113 R C 1.894 178.078 176.300 -0.194 0.000 1.134 113 R CA 1.741 57.831 56.100 -0.017 0.000 0.952 113 R CB -0.871 29.505 30.300 0.127 0.000 0.850 113 R HN 0.214 nan 8.270 nan 0.000 0.433 114 N N 0.609 119.226 118.700 -0.137 0.000 2.120 114 N HA -0.129 4.614 4.740 0.005 0.000 0.188 114 N C 1.262 176.579 175.510 -0.323 0.000 1.024 114 N CA 1.341 54.275 53.050 -0.195 0.000 0.852 114 N CB -0.028 38.364 38.487 -0.157 0.000 1.003 114 N HN 0.280 nan 8.380 nan 0.000 0.424 115 R N -1.422 118.826 120.500 -0.420 0.000 2.476 115 R HA 0.355 4.698 4.340 0.005 0.000 0.276 115 R C 0.532 176.563 176.300 -0.448 0.000 0.941 115 R CA 0.003 55.764 56.100 -0.566 0.000 1.088 115 R CB 0.485 30.113 30.300 -1.119 0.000 1.216 115 R HN 0.208 nan 8.270 nan 0.000 0.533 116 c N -0.365 117.875 118.600 -0.601 0.000 2.854 116 c HA 0.106 4.679 4.570 0.005 0.000 0.524 116 c C 1.054 174.614 174.090 -0.884 0.000 1.332 116 c CA -0.298 55.615 56.329 -0.693 0.000 2.553 116 c CB 0.073 42.009 42.510 -0.957 0.000 3.360 116 c HN 0.405 nan 8.230 nan 0.000 0.541 117 Q N 2.248 121.231 119.800 -1.361 0.000 2.286 117 Q HA 0.011 4.354 4.340 0.005 0.000 0.290 117 Q C 0.014 175.759 176.000 -0.425 0.000 1.049 117 Q CA 1.005 56.181 55.803 -1.046 0.000 0.923 117 Q CB -0.154 28.079 28.738 -0.842 0.000 1.183 117 Q HN 0.678 nan 8.270 nan 0.000 0.383 118 N N 1.767 120.332 118.700 -0.225 0.000 2.714 118 N HA -0.238 4.505 4.740 0.005 0.000 0.250 118 N C -1.013 174.433 175.510 -0.106 0.000 1.117 118 N CA 0.542 53.525 53.050 -0.113 0.000 0.719 118 N CB -0.430 38.003 38.487 -0.091 0.000 1.081 118 N HN 0.556 nan 8.380 nan 0.000 0.557 119 R N 0.277 120.705 120.500 -0.119 0.000 2.902 119 R HA 0.294 4.637 4.340 0.005 0.000 0.258 119 R C -0.636 175.659 176.300 -0.008 0.000 1.071 119 R CA -0.813 55.245 56.100 -0.070 0.000 1.024 119 R CB 0.750 30.996 30.300 -0.089 0.000 1.184 119 R HN -0.030 nan 8.270 nan 0.000 0.492 120 D N 2.048 122.458 120.400 0.016 0.000 2.422 120 D HA 0.074 4.717 4.640 0.005 0.000 0.227 120 D C 0.870 177.225 176.300 0.092 0.000 1.190 120 D CA -0.144 53.880 54.000 0.039 0.000 0.905 120 D CB 0.904 41.713 40.800 0.016 0.000 1.034 120 D HN 0.368 nan 8.370 nan 0.000 0.507 121 V N 1.924 121.928 119.914 0.150 0.000 3.647 121 V HA 0.189 4.312 4.120 0.005 0.000 0.279 121 V C 2.013 178.274 176.094 0.279 0.000 1.314 121 V CA -0.031 62.462 62.300 0.321 0.000 1.125 121 V CB -0.392 31.620 31.823 0.314 0.000 0.907 121 V HN 0.277 nan 8.190 nan 0.000 0.434 122 R N 1.896 122.476 120.500 0.134 0.000 2.117 122 R HA -0.227 4.116 4.340 0.005 0.000 0.243 122 R C 2.457 178.795 176.300 0.064 0.000 1.143 122 R CA 2.226 58.384 56.100 0.096 0.000 0.968 122 R CB -0.428 29.904 30.300 0.054 0.000 0.863 122 R HN 0.883 nan 8.270 nan 0.000 0.444 123 Q N -0.409 119.377 119.800 -0.024 0.000 2.297 123 Q HA -0.217 4.126 4.340 0.005 0.000 0.208 123 Q C 1.098 177.021 176.000 -0.127 0.000 0.981 123 Q CA 1.633 57.362 55.803 -0.123 0.000 0.876 123 Q CB -0.402 28.190 28.738 -0.243 0.000 0.921 123 Q HN 0.439 nan 8.270 nan 0.000 0.446 124 Y N 1.074 121.420 120.300 0.077 0.000 2.373 124 Y HA -0.068 4.485 4.550 0.004 0.000 0.293 124 Y C 2.221 178.157 175.900 0.060 0.000 1.129 124 Y CA 1.174 59.327 58.100 0.088 0.000 1.226 124 Y CB 0.338 38.873 38.460 0.124 0.000 1.000 124 Y HN 0.235 nan 8.280 nan 0.000 0.549 125 V N -3.492 116.533 119.914 0.185 0.000 3.528 125 V HA 0.204 4.327 4.120 0.005 0.000 0.294 125 V C 0.262 176.396 176.094 0.067 0.000 1.404 125 V CA -0.367 62.001 62.300 0.113 0.000 1.065 125 V CB -0.197 31.693 31.823 0.111 0.000 0.904 125 V HN -0.045 nan 8.190 nan 0.000 0.435 126 Q N 2.137 121.968 119.800 0.052 0.000 2.255 126 Q HA 0.378 4.722 4.340 0.005 0.000 0.280 126 Q C 1.417 177.430 176.000 0.022 0.000 1.068 126 Q CA 1.322 57.143 55.803 0.029 0.000 0.911 126 Q CB 0.405 29.151 28.738 0.012 0.000 1.157 126 Q HN 0.989 nan 8.270 nan 0.000 0.380 127 G N 1.919 110.730 108.800 0.020 0.000 2.179 127 G HA2 -0.319 3.645 3.960 0.005 0.000 0.260 127 G HA3 -0.319 3.645 3.960 0.005 0.000 0.260 127 G C 0.768 175.677 174.900 0.015 0.000 0.977 127 G CA 0.157 45.266 45.100 0.015 0.000 0.641 127 G HN 0.659 nan 8.290 nan 0.000 0.533 128 c N 0.784 119.396 118.600 0.019 0.000 2.562 128 c HA 0.524 5.097 4.570 0.005 0.000 0.266 128 c C 2.335 176.433 174.090 0.013 0.000 1.382 128 c CA 0.639 56.976 56.329 0.014 0.000 1.742 128 c CB -1.015 41.504 42.510 0.015 0.000 1.812 128 c HN 2.092 nan 8.230 nan 0.000 0.559 129 G N 1.180 109.990 108.800 0.016 0.000 2.176 129 G HA2 -0.161 3.803 3.960 0.005 0.000 0.252 129 G HA3 -0.161 3.803 3.960 0.005 0.000 0.252 129 G C 0.050 174.960 174.900 0.017 0.000 1.024 129 G CA 0.594 45.703 45.100 0.015 0.000 0.755 129 G HN 0.922 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556