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 1gfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWD 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 0.000 176.562 176.600 -0.064 0.000 0.988 1 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 1 K CB 0.000 32.342 32.500 -0.263 0.000 1.064 2 V N 5.320 125.193 119.914 -0.068 0.000 2.328 2 V HA 0.406 4.528 4.120 0.005 0.000 0.278 2 V C -0.231 175.873 176.094 0.017 0.000 1.021 2 V CA -0.555 61.769 62.300 0.039 0.000 0.838 2 V CB 0.239 32.086 31.823 0.039 0.000 0.999 2 V HN 0.565 nan 8.190 nan 0.000 0.447 3 F N 2.721 122.682 119.950 0.019 0.000 2.450 3 F HA 0.260 4.789 4.527 0.004 0.000 0.339 3 F C 1.269 177.058 175.800 -0.019 0.000 1.146 3 F CA 0.034 58.009 58.000 -0.041 0.000 1.267 3 F CB 0.647 39.559 39.000 -0.147 0.000 1.178 3 F HN 0.441 nan 8.300 nan 0.000 0.585 4 E N 1.847 122.128 120.200 0.135 0.000 2.319 4 E HA 0.155 4.508 4.350 0.005 0.000 0.268 4 E C 0.925 177.511 176.600 -0.024 0.000 1.050 4 E CA -0.548 55.897 56.400 0.075 0.000 0.878 4 E CB 1.187 30.910 29.700 0.037 0.000 1.066 4 E HN 0.603 nan 8.360 nan 0.000 0.406 5 R N 1.371 121.851 120.500 -0.033 0.000 2.132 5 R HA -0.216 4.127 4.340 0.005 0.000 0.233 5 R C 1.913 178.123 176.300 -0.150 0.000 1.125 5 R CA 2.548 58.554 56.100 -0.156 0.000 0.914 5 R CB -0.525 29.805 30.300 0.051 0.000 0.845 5 R HN 0.623 nan 8.270 nan 0.000 0.431 6 c N 0.603 119.175 118.600 -0.047 0.000 2.432 6 c HA -0.034 4.539 4.570 0.005 0.000 0.280 6 c C 2.540 176.614 174.090 -0.027 0.000 1.353 6 c CA 0.759 57.070 56.329 -0.030 0.000 1.766 6 c CB -0.925 41.583 42.510 -0.003 0.000 1.924 6 c HN 0.674 nan 8.230 nan 0.000 0.509 7 E N 0.744 120.945 120.200 0.001 0.000 2.051 7 E HA -0.244 4.109 4.350 0.005 0.000 0.192 7 E C 2.059 178.702 176.600 0.071 0.000 0.991 7 E CA 1.179 57.619 56.400 0.067 0.000 0.799 7 E CB -0.200 29.573 29.700 0.121 0.000 0.748 7 E HN 0.509 nan 8.360 nan 0.000 0.449 8 L N 0.921 122.115 121.223 -0.049 0.000 2.056 8 L HA -0.056 4.287 4.340 0.005 0.000 0.207 8 L C 2.304 179.005 176.870 -0.282 0.000 1.078 8 L CA 2.092 56.693 54.840 -0.399 0.000 0.749 8 L CB -0.739 40.873 42.059 -0.747 0.000 0.901 8 L HN 0.198 nan 8.230 nan 0.000 0.433 9 A N -0.272 122.440 122.820 -0.180 0.000 1.883 9 A HA -0.250 4.073 4.320 0.005 0.000 0.217 9 A C 2.445 179.992 177.584 -0.060 0.000 1.186 9 A CA 2.034 54.017 52.037 -0.090 0.000 0.624 9 A CB -0.575 18.405 19.000 -0.033 0.000 0.822 9 A HN 0.512 nan 8.150 nan 0.000 0.444 10 R N -1.197 119.277 120.500 -0.043 0.000 2.092 10 R HA -0.067 4.276 4.340 0.005 0.000 0.231 10 R C 2.295 178.575 176.300 -0.033 0.000 1.119 10 R CA 1.675 57.762 56.100 -0.022 0.000 0.970 10 R CB -0.704 29.595 30.300 -0.002 0.000 0.864 10 R HN 0.551 nan 8.270 nan 0.000 0.440 11 T N 1.817 116.344 114.554 -0.045 0.000 2.708 11 T HA -0.102 4.251 4.350 0.005 0.000 0.266 11 T C 1.910 176.547 174.700 -0.106 0.000 1.037 11 T CA 1.065 63.136 62.100 -0.048 0.000 1.146 11 T CB -0.155 68.694 68.868 -0.032 0.000 0.865 11 T HN 0.128 nan 8.240 nan 0.000 0.435 12 L N 0.547 121.674 121.223 -0.159 0.000 2.046 12 L HA -0.101 4.242 4.340 0.005 0.000 0.208 12 L C 2.714 179.509 176.870 -0.124 0.000 1.077 12 L CA 1.383 56.118 54.840 -0.174 0.000 0.747 12 L CB -0.466 41.487 42.059 -0.178 0.000 0.896 12 L HN 0.229 nan 8.230 nan 0.000 0.432 13 K N 0.481 120.840 120.400 -0.068 0.000 2.026 13 K HA -0.181 4.142 4.320 0.005 0.000 0.208 13 K C 2.247 178.828 176.600 -0.032 0.000 1.048 13 K CA 1.367 57.636 56.287 -0.030 0.000 0.929 13 K CB 0.008 32.506 32.500 -0.004 0.000 0.713 13 K HN 0.185 nan 8.250 nan 0.000 0.439 14 R N 0.258 120.738 120.500 -0.034 0.000 2.193 14 R HA -0.076 4.267 4.340 0.005 0.000 0.229 14 R C 1.866 178.142 176.300 -0.040 0.000 1.110 14 R CA 0.896 56.980 56.100 -0.026 0.000 0.988 14 R CB -0.175 30.115 30.300 -0.017 0.000 0.871 14 R HN 0.255 nan 8.270 nan 0.000 0.458 15 L N -0.113 121.067 121.223 -0.071 0.000 2.612 15 L HA 0.180 4.523 4.340 0.005 0.000 0.230 15 L C 0.829 177.630 176.870 -0.114 0.000 1.140 15 L CA 0.182 54.964 54.840 -0.097 0.000 0.896 15 L CB 0.286 42.268 42.059 -0.130 0.000 1.065 15 L HN 0.404 nan 8.230 nan 0.000 0.447 16 G N -0.373 108.383 108.800 -0.074 0.000 2.171 16 G HA2 -0.269 3.694 3.960 0.005 0.000 0.238 16 G HA3 -0.269 3.694 3.960 0.005 0.000 0.238 16 G C 0.723 175.601 174.900 -0.036 0.000 1.039 16 G CA 0.152 45.234 45.100 -0.031 0.000 0.759 16 G HN 0.145 nan 8.290 nan 0.000 0.501 17 M N -0.033 119.504 119.600 -0.106 0.000 2.510 17 M HA 0.146 4.629 4.480 0.005 0.000 0.256 17 M C 0.816 177.218 176.300 0.170 0.000 1.132 17 M CA 0.191 55.402 55.300 -0.148 0.000 1.105 17 M CB -0.340 31.926 32.600 -0.558 0.000 1.375 17 M HN 0.254 nan 8.290 nan 0.000 0.477 18 D N 1.165 121.648 120.400 0.139 0.000 2.346 18 D HA 0.313 4.956 4.640 0.005 0.000 0.260 18 D C 1.166 177.579 176.300 0.188 0.000 1.252 18 D CA 1.213 55.323 54.000 0.183 0.000 0.895 18 D CB 0.209 41.075 40.800 0.109 0.000 1.097 18 D HN 0.562 nan 8.370 nan 0.000 0.489 19 G N 3.625 112.555 108.800 0.217 0.000 2.159 19 G HA2 -0.334 3.629 3.960 0.005 0.000 0.256 19 G HA3 -0.334 3.629 3.960 0.005 0.000 0.256 19 G C 0.257 175.253 174.900 0.159 0.000 0.977 19 G CA 0.161 45.346 45.100 0.143 0.000 0.652 19 G HN 0.596 nan 8.290 nan 0.000 0.531 20 Y N 2.405 122.814 120.300 0.182 0.000 2.650 20 Y HA 0.353 4.906 4.550 0.005 0.000 0.331 20 Y C 1.493 177.471 175.900 0.130 0.000 1.165 20 Y CA 0.350 58.547 58.100 0.162 0.000 1.473 20 Y CB 0.351 38.938 38.460 0.212 0.000 1.224 20 Y HN 0.343 nan 8.280 nan 0.000 0.533 21 R N 4.072 124.295 120.500 -0.462 0.000 3.516 21 R HA -0.215 4.128 4.340 0.005 0.000 0.271 21 R C 1.035 177.252 176.300 -0.138 0.000 1.098 21 R CA 0.972 56.886 56.100 -0.310 0.000 0.732 21 R CB -2.270 27.857 30.300 -0.288 0.000 1.152 21 R HN 1.424 nan 8.270 nan 0.000 0.455 22 G N -0.627 108.120 108.800 -0.089 0.000 2.162 22 G HA2 -0.334 3.629 3.960 0.005 0.000 0.260 22 G HA3 -0.334 3.629 3.960 0.005 0.000 0.260 22 G C 0.284 175.143 174.900 -0.068 0.000 0.976 22 G CA 0.376 45.439 45.100 -0.061 0.000 0.655 22 G HN 0.429 nan 8.290 nan 0.000 0.533 23 I N 2.471 123.000 120.570 -0.068 0.000 2.325 23 I HA 0.398 4.571 4.170 0.005 0.000 0.291 23 I C 1.215 177.300 176.117 -0.054 0.000 1.019 23 I CA -0.163 61.011 61.300 -0.209 0.000 1.302 23 I CB 1.436 39.089 38.000 -0.578 0.000 1.401 23 I HN 0.322 nan 8.210 nan 0.000 0.485 24 S N 5.605 121.275 115.700 -0.050 0.000 2.600 24 S HA 0.136 4.609 4.470 0.005 0.000 0.265 24 S C 0.931 175.624 174.600 0.156 0.000 1.325 24 S CA -0.674 57.568 58.200 0.071 0.000 1.002 24 S CB 1.225 64.464 63.200 0.065 0.000 0.921 24 S HN 0.590 nan 8.310 nan 0.000 0.554 25 L N 1.951 123.310 121.223 0.228 0.000 2.083 25 L HA 0.039 4.381 4.340 0.005 0.000 0.209 25 L C 2.661 179.667 176.870 0.227 0.000 1.083 25 L CA 2.306 57.316 54.840 0.283 0.000 0.752 25 L CB -1.694 40.467 42.059 0.171 0.000 0.899 25 L HN 0.969 nan 8.230 nan 0.000 0.433 26 A N -0.758 122.163 122.820 0.169 0.000 1.940 26 A HA -0.226 4.097 4.320 0.005 0.000 0.219 26 A C 2.141 179.803 177.584 0.131 0.000 1.176 26 A CA 1.860 54.005 52.037 0.179 0.000 0.631 26 A CB -0.686 18.426 19.000 0.187 0.000 0.814 26 A HN 0.605 nan 8.150 nan 0.000 0.446 27 N N -1.044 117.715 118.700 0.098 0.000 2.142 27 N HA -0.167 4.576 4.740 0.005 0.000 0.186 27 N C 1.651 177.181 175.510 0.034 0.000 1.023 27 N CA 1.441 54.546 53.050 0.091 0.000 0.852 27 N CB -0.394 38.081 38.487 -0.019 0.000 0.998 27 N HN 0.780 nan 8.380 nan 0.000 0.424 28 W N 1.192 122.494 121.300 0.003 0.000 2.363 28 W HA -0.002 4.661 4.660 0.004 0.000 0.296 28 W C 2.420 178.943 176.519 0.007 0.000 1.212 28 W CA 0.149 57.468 57.345 -0.044 0.000 1.260 28 W CB -0.127 29.303 29.460 -0.050 0.000 1.131 28 W HN 0.012 nan 8.180 nan 0.000 0.530 29 M N -0.853 118.875 119.600 0.213 0.000 2.132 29 M HA -0.184 4.299 4.480 0.005 0.000 0.263 29 M C 2.217 178.442 176.300 -0.125 0.000 1.065 29 M CA 1.215 56.573 55.300 0.096 0.000 1.122 29 M CB -1.887 30.786 32.600 0.122 0.000 1.365 29 M HN 0.200 nan 8.290 nan 0.000 0.411 30 c N 0.665 119.018 118.600 -0.411 0.000 2.429 30 c HA -0.151 4.422 4.570 0.005 0.000 0.277 30 c C 2.808 176.842 174.090 -0.093 0.000 1.262 30 c CA 0.808 56.730 56.329 -0.679 0.000 1.733 30 c CB -1.245 40.996 42.510 -0.448 0.000 2.010 30 c HN 0.522 nan 8.230 nan 0.000 0.483 31 L N 2.203 123.467 121.223 0.067 0.000 1.994 31 L HA 0.042 4.385 4.340 0.005 0.000 0.208 31 L C 2.683 179.601 176.870 0.080 0.000 1.071 31 L CA 2.794 57.698 54.840 0.107 0.000 0.745 31 L CB -1.116 40.936 42.059 -0.011 0.000 0.892 31 L HN 0.343 nan 8.230 nan 0.000 0.431 32 A N -0.601 122.297 122.820 0.131 0.000 1.908 32 A HA -0.280 4.043 4.320 0.005 0.000 0.218 32 A C 2.352 179.904 177.584 -0.054 0.000 1.181 32 A CA 2.104 54.180 52.037 0.065 0.000 0.627 32 A CB -0.686 18.360 19.000 0.077 0.000 0.818 32 A HN 0.493 nan 8.150 nan 0.000 0.445 33 K N -0.856 119.444 120.400 -0.167 0.000 2.002 33 K HA -0.174 4.149 4.320 0.005 0.000 0.209 33 K C 1.601 177.836 176.600 -0.609 0.000 1.048 33 K CA 1.955 57.818 56.287 -0.707 0.000 0.930 33 K CB -0.574 31.529 32.500 -0.661 0.000 0.714 33 K HN 0.647 nan 8.250 nan 0.000 0.438 34 W N 1.016 122.241 121.300 -0.126 0.000 2.467 34 W HA 0.006 4.667 4.660 0.002 0.000 0.275 34 W C 2.087 178.585 176.519 -0.035 0.000 1.239 34 W CA 0.262 57.566 57.345 -0.068 0.000 1.266 34 W CB 0.209 29.641 29.460 -0.045 0.000 1.112 34 W HN 0.116 nan 8.180 nan 0.000 0.576 35 E N -0.355 119.925 120.200 0.133 0.000 2.051 35 E HA -0.109 4.244 4.350 0.005 0.000 0.189 35 E C 1.947 178.584 176.600 0.061 0.000 0.979 35 E CA 1.823 58.296 56.400 0.121 0.000 0.803 35 E CB -0.455 29.310 29.700 0.108 0.000 0.761 35 E HN 0.304 nan 8.360 nan 0.000 0.451 36 S N -2.396 113.290 115.700 -0.024 0.000 2.817 36 S HA 0.321 4.794 4.470 0.005 0.000 0.262 36 S C 1.243 175.778 174.600 -0.109 0.000 1.051 36 S CA 0.453 58.631 58.200 -0.038 0.000 1.185 36 S CB 0.926 64.114 63.200 -0.020 0.000 1.152 36 S HN 0.243 nan 8.310 nan 0.000 0.653 37 G N 1.580 110.220 108.800 -0.266 0.000 2.249 37 G HA2 -0.339 3.624 3.960 0.005 0.000 0.273 37 G HA3 -0.339 3.624 3.960 0.005 0.000 0.273 37 G C 0.300 175.015 174.900 -0.309 0.000 1.036 37 G CA 0.182 45.025 45.100 -0.429 0.000 0.824 37 G HN 1.062 nan 8.290 nan 0.000 0.504 38 Y N -3.269 116.982 120.300 -0.083 0.000 4.272 38 Y HA -0.259 4.295 4.550 0.007 0.000 0.232 38 Y C 1.018 176.945 175.900 0.044 0.000 1.149 38 Y CA 0.392 58.464 58.100 -0.047 0.000 1.961 38 Y CB -1.788 36.682 38.460 0.016 0.000 1.611 38 Y HN 0.589 nan 8.280 nan 0.000 0.682 39 N N 1.439 120.209 118.700 0.116 0.000 2.457 39 N HA 0.179 4.922 4.740 0.005 0.000 0.250 39 N C 0.892 176.446 175.510 0.075 0.000 0.982 39 N CA 0.367 53.473 53.050 0.094 0.000 0.941 39 N CB 1.215 39.728 38.487 0.044 0.000 1.120 39 N HN 0.221 nan 8.380 nan 0.000 0.505 40 T N 1.094 115.711 114.554 0.105 0.000 2.962 40 T HA -0.045 4.308 4.350 0.005 0.000 0.270 40 T C 1.177 175.923 174.700 0.076 0.000 1.088 40 T CA 1.029 63.178 62.100 0.082 0.000 1.127 40 T CB -0.045 68.892 68.868 0.115 0.000 0.883 40 T HN 0.470 nan 8.240 nan 0.000 0.493 41 R N 0.952 121.493 120.500 0.068 0.000 2.427 41 R HA 0.532 4.875 4.340 0.005 0.000 0.262 41 R C 0.627 176.970 176.300 0.072 0.000 0.943 41 R CA -0.124 56.020 56.100 0.075 0.000 1.081 41 R CB 0.231 30.565 30.300 0.057 0.000 1.166 41 R HN 0.445 nan 8.270 nan 0.000 0.534 42 A N 1.579 124.437 122.820 0.063 0.000 2.511 42 A HA 0.213 4.536 4.320 0.005 0.000 0.242 42 A C 0.429 178.044 177.584 0.052 0.000 1.069 42 A CA 0.403 52.470 52.037 0.050 0.000 0.763 42 A CB 0.211 19.236 19.000 0.042 0.000 1.001 42 A HN 0.275 nan 8.150 nan 0.000 0.498 43 T N -0.305 114.262 114.554 0.022 0.000 2.916 43 T HA 0.619 4.972 4.350 0.005 0.000 0.305 43 T C -0.954 173.734 174.700 -0.020 0.000 1.119 43 T CA -0.877 61.199 62.100 -0.039 0.000 1.008 43 T CB 1.572 70.397 68.868 -0.072 0.000 1.129 43 T HN 0.732 nan 8.240 nan 0.000 0.480 44 N N 0.684 119.357 118.700 -0.045 0.000 2.519 44 N HA 0.338 5.081 4.740 0.005 0.000 0.291 44 N C -1.839 173.687 175.510 0.026 0.000 1.107 44 N CA -0.689 52.370 53.050 0.014 0.000 0.904 44 N CB 1.359 39.865 38.487 0.032 0.000 1.500 44 N HN 0.819 nan 8.380 nan 0.000 0.510 45 Y N 3.033 123.297 120.300 -0.059 0.000 2.319 45 Y HA 0.422 4.974 4.550 0.003 0.000 0.328 45 Y C -0.432 175.459 175.900 -0.015 0.000 1.133 45 Y CA -0.376 57.694 58.100 -0.049 0.000 1.265 45 Y CB 0.767 39.205 38.460 -0.036 0.000 1.218 45 Y HN 0.476 nan 8.280 nan 0.000 0.508 46 N N 5.703 123.960 118.700 -0.739 0.000 2.621 46 N HA 0.208 4.951 4.740 0.005 0.000 0.237 46 N C 0.325 175.353 175.510 -0.804 0.000 0.997 46 N CA 0.218 52.946 53.050 -0.536 0.000 0.918 46 N CB 1.727 40.052 38.487 -0.270 0.000 1.122 46 N HN 0.894 nan 8.380 nan 0.000 0.510 47 A N 2.099 124.549 122.820 -0.615 0.000 1.948 47 A HA -0.128 4.195 4.320 0.005 0.000 0.220 47 A C 2.105 179.581 177.584 -0.179 0.000 1.177 47 A CA 2.108 53.950 52.037 -0.325 0.000 0.636 47 A CB -0.749 18.228 19.000 -0.039 0.000 0.815 47 A HN 0.614 nan 8.150 nan 0.000 0.449 48 G N 0.482 109.191 108.800 -0.152 0.000 2.476 48 G HA2 -0.272 3.691 3.960 0.005 0.000 0.218 48 G HA3 -0.272 3.691 3.960 0.005 0.000 0.218 48 G C 0.995 175.851 174.900 -0.073 0.000 1.164 48 G CA 1.521 46.571 45.100 -0.082 0.000 0.768 48 G HN 0.731 nan 8.290 nan 0.000 0.560 49 D N -1.842 118.494 120.400 -0.106 0.000 2.513 49 D HA 0.086 4.729 4.640 0.005 0.000 0.222 49 D C 0.853 177.104 176.300 -0.083 0.000 1.210 49 D CA -0.604 53.351 54.000 -0.075 0.000 0.825 49 D CB -0.351 40.416 40.800 -0.056 0.000 1.037 49 D HN 0.289 nan 8.370 nan 0.000 0.506 50 R N 0.042 120.464 120.500 -0.130 0.000 3.525 50 R HA -0.150 4.193 4.340 0.005 0.000 0.276 50 R C -0.258 176.061 176.300 0.031 0.000 1.116 50 R CA 1.009 57.094 56.100 -0.024 0.000 0.745 50 R CB -2.645 27.717 30.300 0.103 0.000 1.185 50 R HN 0.531 nan 8.270 nan 0.000 0.454 51 S N -1.575 114.065 115.700 -0.100 0.000 2.704 51 S HA 0.756 5.229 4.470 0.005 0.000 0.305 51 S C 0.003 174.607 174.600 0.006 0.000 1.107 51 S CA -0.675 57.522 58.200 -0.004 0.000 0.993 51 S CB 2.856 66.031 63.200 -0.041 0.000 1.110 51 S HN 0.082 nan 8.310 nan 0.000 0.534 52 T N 1.601 116.198 114.554 0.072 0.000 2.886 52 T HA 0.467 4.820 4.350 0.005 0.000 0.292 52 T C -1.742 172.888 174.700 -0.116 0.000 1.012 52 T CA -0.692 61.372 62.100 -0.059 0.000 0.982 52 T CB 1.344 70.081 68.868 -0.218 0.000 1.018 52 T HN 0.617 nan 8.240 nan 0.000 0.451 53 D N 2.119 122.447 120.400 -0.119 0.000 2.249 53 D HA 0.326 4.969 4.640 0.005 0.000 0.246 53 D C -0.785 175.465 176.300 -0.083 0.000 1.114 53 D CA 0.092 54.113 54.000 0.035 0.000 0.854 53 D CB 0.908 41.770 40.800 0.102 0.000 1.132 53 D HN 0.429 nan 8.370 nan 0.000 0.461 54 Y N 0.533 120.941 120.300 0.181 0.000 2.393 54 Y HA 0.482 5.036 4.550 0.006 0.000 0.341 54 Y C 1.276 177.264 175.900 0.146 0.000 0.988 54 Y CA -0.269 57.921 58.100 0.149 0.000 1.078 54 Y CB 2.016 40.559 38.460 0.138 0.000 1.203 54 Y HN 0.640 nan 8.280 nan 0.000 0.453 55 G N 2.123 111.081 108.800 0.263 0.000 2.645 55 G HA2 -0.323 3.640 3.960 0.005 0.000 0.239 55 G HA3 -0.323 3.640 3.960 0.005 0.000 0.239 55 G C 0.728 175.664 174.900 0.060 0.000 1.331 55 G CA 0.053 45.245 45.100 0.153 0.000 0.890 55 G HN 0.850 nan 8.290 nan 0.000 0.572 56 I N -0.495 120.031 120.570 -0.075 0.000 2.423 56 I HA -0.005 4.168 4.170 0.005 0.000 0.254 56 I C 2.008 177.898 176.117 -0.378 0.000 1.151 56 I CA 1.811 62.945 61.300 -0.277 0.000 1.421 56 I CB -0.149 37.574 38.000 -0.462 0.000 1.079 56 I HN 0.401 nan 8.210 nan 0.000 0.431 57 F N 0.076 120.064 119.950 0.064 0.000 2.678 57 F HA 0.190 4.720 4.527 0.005 0.000 0.305 57 F C 0.592 176.535 175.800 0.237 0.000 1.090 57 F CA -0.478 57.548 58.000 0.043 0.000 1.272 57 F CB 0.306 39.340 39.000 0.057 0.000 1.060 57 F HN -0.049 nan 8.300 nan 0.000 0.576 58 Q N 1.367 121.377 119.800 0.350 0.000 2.443 58 Q HA -0.204 4.138 4.340 0.005 0.000 0.337 58 Q C -0.329 175.949 176.000 0.463 0.000 1.401 58 Q CA 0.680 56.693 55.803 0.350 0.000 0.943 58 Q CB -1.891 27.021 28.738 0.289 0.000 1.177 58 Q HN 0.523 nan 8.270 nan 0.000 0.394 59 I N 1.114 121.962 120.570 0.464 0.000 2.471 59 I HA 0.071 4.244 4.170 0.005 0.000 0.286 59 I C 1.280 177.656 176.117 0.432 0.000 1.079 59 I CA -0.027 61.516 61.300 0.404 0.000 1.398 59 I CB 0.576 38.781 38.000 0.341 0.000 1.403 59 I HN 0.151 nan 8.210 nan 0.000 0.530 60 N N 4.012 122.987 118.700 0.458 0.000 2.488 60 N HA -0.003 4.740 4.740 0.005 0.000 0.274 60 N C 1.088 176.844 175.510 0.410 0.000 1.111 60 N CA -0.056 53.251 53.050 0.429 0.000 0.974 60 N CB 1.259 39.991 38.487 0.408 0.000 1.089 60 N HN 0.723 nan 8.380 nan 0.000 0.465 61 S N 3.553 119.447 115.700 0.322 0.000 2.447 61 S HA -0.141 4.332 4.470 0.005 0.000 0.233 61 S C 1.737 176.343 174.600 0.010 0.000 1.006 61 S CA 0.551 58.890 58.200 0.232 0.000 0.957 61 S CB -0.052 63.348 63.200 0.334 0.000 0.773 61 S HN 0.722 nan 8.310 nan 0.000 0.507 62 R N -0.236 120.180 120.500 -0.140 0.000 2.148 62 R HA -0.009 4.334 4.340 0.005 0.000 0.227 62 R C 0.938 176.771 176.300 -0.777 0.000 1.103 62 R CA 1.423 57.207 56.100 -0.526 0.000 0.983 62 R CB -0.092 29.719 30.300 -0.815 0.000 0.874 62 R HN 0.628 nan 8.270 nan 0.000 0.451 63 Y N -3.872 116.286 120.300 -0.237 0.000 2.572 63 Y HA 0.183 4.736 4.550 0.004 0.000 0.274 63 Y C 1.001 176.451 175.900 -0.750 0.000 1.135 63 Y CA -0.615 57.121 58.100 -0.607 0.000 1.230 63 Y CB -0.022 37.850 38.460 -0.981 0.000 1.293 63 Y HN -0.010 nan 8.280 nan 0.000 0.501 64 W N 0.073 121.444 121.300 0.119 0.000 2.735 64 W HA 0.328 4.990 4.660 0.004 0.000 0.264 64 W C 0.459 176.981 176.519 0.006 0.000 1.233 64 W CA -0.086 57.288 57.345 0.049 0.000 1.408 64 W CB 0.299 29.799 29.460 0.067 0.000 1.038 64 W HN 0.005 nan 8.180 nan 0.000 0.603 65 c N -0.341 118.374 118.600 0.192 0.000 2.994 65 c HA 0.687 5.260 4.570 0.005 0.000 0.304 65 c C -0.556 173.541 174.090 0.011 0.000 1.273 65 c CA -1.343 55.032 56.329 0.077 0.000 1.537 65 c CB 0.971 43.511 42.510 0.050 0.000 2.001 65 c HN 0.168 nan 8.230 nan 0.000 0.471 66 N N 0.898 119.582 118.700 -0.027 0.000 2.419 66 N HA 0.497 5.240 4.740 0.005 0.000 0.277 66 N C 0.017 175.498 175.510 -0.048 0.000 1.006 66 N CA -0.073 52.959 53.050 -0.030 0.000 0.923 66 N CB 1.113 39.586 38.487 -0.024 0.000 1.140 66 N HN 0.874 nan 8.380 nan 0.000 0.488 67 D N 1.939 122.334 120.400 -0.009 0.000 2.503 67 D HA 0.206 4.849 4.640 0.005 0.000 0.218 67 D C 1.185 177.504 176.300 0.032 0.000 1.183 67 D CA 0.267 54.272 54.000 0.008 0.000 0.827 67 D CB -0.318 40.541 40.800 0.099 0.000 1.034 67 D HN 0.690 nan 8.370 nan 0.000 0.510 68 G N 2.240 111.051 108.800 0.018 0.000 2.480 68 G HA2 -0.483 3.480 3.960 0.005 0.000 0.246 68 G HA3 -0.483 3.480 3.960 0.005 0.000 0.246 68 G C 1.143 176.057 174.900 0.023 0.000 1.073 68 G CA 0.956 46.066 45.100 0.015 0.000 0.643 68 G HN 0.618 nan 8.290 nan 0.000 0.525 69 K N 0.280 120.705 120.400 0.043 0.000 2.393 69 K HA 0.301 4.624 4.320 0.005 0.000 0.193 69 K C 0.288 176.922 176.600 0.056 0.000 1.026 69 K CA 0.774 57.088 56.287 0.046 0.000 1.064 69 K CB 0.184 32.715 32.500 0.051 0.000 0.833 69 K HN 0.271 nan 8.250 nan 0.000 0.521 70 T N 4.294 118.880 114.554 0.053 0.000 2.761 70 T HA 0.225 4.578 4.350 0.005 0.000 0.296 70 T C -2.485 172.211 174.700 -0.007 0.000 0.934 70 T CA -1.305 60.816 62.100 0.035 0.000 1.091 70 T CB 1.179 70.059 68.868 0.019 0.000 0.896 70 T HN 0.071 nan 8.240 nan 0.000 0.515 71 P HA 0.249 nan 4.420 nan 0.000 0.271 71 P C 0.840 178.105 177.300 -0.058 0.000 1.216 71 P CA 0.080 63.166 63.100 -0.024 0.000 0.776 71 P CB 0.319 32.012 31.700 -0.012 0.000 0.881 72 G N 1.706 110.474 108.800 -0.054 0.000 2.412 72 G HA2 -0.048 3.915 3.960 0.005 0.000 0.297 72 G HA3 -0.048 3.915 3.960 0.005 0.000 0.297 72 G C 0.343 175.172 174.900 -0.119 0.000 0.965 72 G CA 0.247 45.304 45.100 -0.071 0.000 1.134 72 G HN 0.792 nan 8.290 nan 0.000 0.511 73 A N -1.065 121.683 122.820 -0.120 0.000 2.294 73 A HA 0.981 5.304 4.320 0.005 0.000 0.330 73 A C 0.542 178.038 177.584 -0.148 0.000 1.133 73 A CA 0.012 51.942 52.037 -0.177 0.000 0.836 73 A CB 1.857 20.768 19.000 -0.147 0.000 1.190 73 A HN 1.854 nan 8.150 nan 0.000 0.492 74 V N -1.177 118.624 119.914 -0.189 0.000 3.181 74 V HA 0.804 4.927 4.120 0.005 0.000 0.314 74 V C -0.446 175.545 176.094 -0.173 0.000 1.173 74 V CA -0.811 61.393 62.300 -0.160 0.000 1.052 74 V CB 2.036 33.765 31.823 -0.157 0.000 1.123 74 V HN 0.856 nan 8.190 nan 0.000 0.454 75 N N -0.060 118.523 118.700 -0.195 0.000 2.726 75 N HA 0.510 5.253 4.740 0.005 0.000 0.253 75 N C 0.508 175.802 175.510 -0.360 0.000 1.530 75 N CA 0.230 53.163 53.050 -0.196 0.000 0.772 75 N CB 0.970 39.373 38.487 -0.141 0.000 1.220 75 N HN 1.031 nan 8.380 nan 0.000 0.508 76 A N 0.130 122.785 122.820 -0.275 0.000 1.978 76 A HA -0.119 4.204 4.320 0.005 0.000 0.220 76 A C 1.868 179.428 177.584 -0.040 0.000 1.170 76 A CA 1.354 53.266 52.037 -0.209 0.000 0.636 76 A CB -0.525 18.355 19.000 -0.199 0.000 0.810 76 A HN 0.646 nan 8.150 nan 0.000 0.448 77 c N -2.102 116.563 118.600 0.109 0.000 2.618 77 c HA 0.232 4.805 4.570 0.005 0.000 0.264 77 c C 0.627 174.818 174.090 0.168 0.000 1.334 77 c CA 0.133 56.573 56.329 0.186 0.000 1.731 77 c CB -1.860 40.778 42.510 0.214 0.000 1.852 77 c HN 0.801 nan 8.230 nan 0.000 0.566 78 H N -0.790 118.334 119.070 0.089 0.000 2.677 78 H HA -0.136 4.423 4.556 0.005 0.000 0.321 78 H C -0.500 174.853 175.328 0.041 0.000 1.171 78 H CA 0.515 56.594 56.048 0.051 0.000 1.139 78 H CB -1.666 28.121 29.762 0.042 0.000 1.515 78 H HN 0.461 nan 8.280 nan 0.000 0.423 79 L N -0.330 120.948 121.223 0.092 0.000 2.424 79 L HA 0.442 4.785 4.340 0.005 0.000 0.258 79 L C 0.283 177.160 176.870 0.012 0.000 0.995 79 L CA -0.951 53.924 54.840 0.058 0.000 0.821 79 L CB 2.182 44.277 42.059 0.059 0.000 1.383 79 L HN 0.239 nan 8.230 nan 0.000 0.410 80 S N -0.229 115.466 115.700 -0.010 0.000 2.564 80 S HA 0.068 4.541 4.470 0.005 0.000 0.278 80 S C 1.079 175.610 174.600 -0.115 0.000 1.333 80 S CA -0.628 57.540 58.200 -0.052 0.000 1.048 80 S CB 0.971 64.146 63.200 -0.042 0.000 0.900 80 S HN 0.722 nan 8.310 nan 0.000 0.505 81 c N 3.462 121.919 118.600 -0.238 0.000 2.422 81 c HA -0.007 4.566 4.570 0.005 0.000 0.286 81 c C 3.005 176.837 174.090 -0.431 0.000 1.412 81 c CA 0.950 56.968 56.329 -0.518 0.000 1.786 81 c CB -1.917 39.883 42.510 -1.183 0.000 1.835 81 c HN 0.998 nan 8.230 nan 0.000 0.533 82 S N 1.128 116.690 115.700 -0.231 0.000 2.399 82 S HA -0.104 4.369 4.470 0.005 0.000 0.231 82 S C 2.001 176.572 174.600 -0.049 0.000 1.022 82 S CA 1.417 59.556 58.200 -0.102 0.000 0.983 82 S CB -0.226 62.944 63.200 -0.050 0.000 0.803 82 S HN 0.635 nan 8.310 nan 0.000 0.480 83 A N 0.933 123.726 122.820 -0.046 0.000 2.125 83 A HA 0.182 4.505 4.320 0.005 0.000 0.219 83 A C 1.820 179.414 177.584 0.017 0.000 1.156 83 A CA 0.877 52.910 52.037 -0.005 0.000 0.671 83 A CB -0.502 18.500 19.000 0.004 0.000 0.794 83 A HN 0.609 nan 8.150 nan 0.000 0.459 84 L N -0.969 120.259 121.223 0.009 0.000 2.629 84 L HA 0.214 4.557 4.340 0.005 0.000 0.230 84 L C 0.794 177.727 176.870 0.105 0.000 1.151 84 L CA 0.086 54.970 54.840 0.074 0.000 0.924 84 L CB -0.032 42.096 42.059 0.116 0.000 1.137 84 L HN 0.309 nan 8.230 nan 0.000 0.457 85 L N -0.853 120.417 121.223 0.077 0.000 3.122 85 L HA 0.238 4.581 4.340 0.005 0.000 0.274 85 L C 0.405 177.313 176.870 0.062 0.000 1.222 85 L CA -0.104 54.793 54.840 0.095 0.000 1.028 85 L CB 0.467 42.596 42.059 0.117 0.000 1.386 85 L HN 0.267 nan 8.230 nan 0.000 0.578 86 Q N -0.026 119.804 119.800 0.050 0.000 2.312 86 Q HA 0.057 4.400 4.340 0.005 0.000 0.236 86 Q C 0.131 176.158 176.000 0.045 0.000 0.965 86 Q CA -0.474 55.351 55.803 0.038 0.000 0.894 86 Q CB 1.491 30.248 28.738 0.031 0.000 1.225 86 Q HN 0.013 nan 8.270 nan 0.000 0.478 87 D N 0.326 120.740 120.400 0.024 0.000 2.178 87 D HA -0.109 4.533 4.640 0.005 0.000 0.202 87 D C 0.192 176.526 176.300 0.058 0.000 0.974 87 D CA 0.947 54.952 54.000 0.009 0.000 0.841 87 D CB 0.083 40.854 40.800 -0.048 0.000 0.953 87 D HN 0.358 nan 8.370 nan 0.000 0.478 88 N N 1.193 119.923 118.700 0.049 0.000 2.430 88 N HA 0.015 4.758 4.740 0.005 0.000 0.265 88 N C 0.790 176.344 175.510 0.073 0.000 1.100 88 N CA -0.095 52.995 53.050 0.066 0.000 0.961 88 N CB 0.806 39.313 38.487 0.033 0.000 1.075 88 N HN 0.130 nan 8.380 nan 0.000 0.478 89 I N 1.470 122.093 120.570 0.089 0.000 3.810 89 I HA 0.215 4.388 4.170 0.005 0.000 0.322 89 I C 1.484 177.605 176.117 0.007 0.000 1.288 89 I CA -0.331 60.989 61.300 0.033 0.000 1.143 89 I CB 0.058 38.032 38.000 -0.043 0.000 1.012 89 I HN 0.337 nan 8.210 nan 0.000 0.423 90 A N 1.994 124.818 122.820 0.006 0.000 1.883 90 A HA -0.217 4.106 4.320 0.005 0.000 0.217 90 A C 1.956 179.533 177.584 -0.012 0.000 1.186 90 A CA 2.273 54.300 52.037 -0.016 0.000 0.624 90 A CB -0.611 18.383 19.000 -0.010 0.000 0.822 90 A HN 0.513 nan 8.150 nan 0.000 0.444 91 D N -0.092 120.315 120.400 0.011 0.000 2.117 91 D HA -0.038 4.605 4.640 0.005 0.000 0.198 91 D C 2.239 178.563 176.300 0.041 0.000 0.982 91 D CA 1.463 55.475 54.000 0.021 0.000 0.828 91 D CB -0.444 40.373 40.800 0.029 0.000 0.967 91 D HN 0.438 nan 8.370 nan 0.000 0.464 92 A N 0.755 123.617 122.820 0.069 0.000 1.933 92 A HA -0.122 4.201 4.320 0.005 0.000 0.218 92 A C 2.547 180.221 177.584 0.150 0.000 1.175 92 A CA 1.014 53.140 52.037 0.150 0.000 0.628 92 A CB -0.692 18.407 19.000 0.165 0.000 0.814 92 A HN 0.135 nan 8.150 nan 0.000 0.444 93 V N -0.235 119.715 119.914 0.059 0.000 2.358 93 V HA -0.232 3.891 4.120 0.005 0.000 0.246 93 V C 3.059 179.021 176.094 -0.219 0.000 1.047 93 V CA 1.867 64.094 62.300 -0.120 0.000 1.035 93 V CB -1.078 30.643 31.823 -0.170 0.000 0.658 93 V HN 0.617 nan 8.190 nan 0.000 0.452 94 A N -1.308 121.436 122.820 -0.127 0.000 1.940 94 A HA -0.303 4.020 4.320 0.005 0.000 0.219 94 A C 2.407 179.940 177.584 -0.084 0.000 1.176 94 A CA 2.205 54.172 52.037 -0.116 0.000 0.631 94 A CB -1.133 17.840 19.000 -0.045 0.000 0.814 94 A HN 0.616 nan 8.150 nan 0.000 0.446 95 c N -0.995 117.586 118.600 -0.032 0.000 2.466 95 c HA 0.214 4.787 4.570 0.005 0.000 0.278 95 c C 3.178 177.214 174.090 -0.090 0.000 1.288 95 c CA 0.981 57.310 56.329 -0.000 0.000 1.722 95 c CB -1.275 41.279 42.510 0.073 0.000 2.017 95 c HN 0.683 nan 8.230 nan 0.000 0.488 96 A N 0.377 123.119 122.820 -0.130 0.000 1.940 96 A HA -0.205 4.118 4.320 0.005 0.000 0.219 96 A C 2.185 179.705 177.584 -0.106 0.000 1.176 96 A CA 1.916 53.855 52.037 -0.164 0.000 0.631 96 A CB -0.567 17.994 19.000 -0.732 0.000 0.814 96 A HN 0.774 nan 8.150 nan 0.000 0.446 97 K N -1.021 119.219 120.400 -0.265 0.000 2.097 97 K HA -0.139 4.184 4.320 0.005 0.000 0.205 97 K C 2.300 178.927 176.600 0.045 0.000 1.050 97 K CA 1.369 57.509 56.287 -0.244 0.000 0.938 97 K CB -0.116 31.957 32.500 -0.712 0.000 0.718 97 K HN 0.349 nan 8.250 nan 0.000 0.442 98 R N 1.421 121.912 120.500 -0.014 0.000 2.081 98 R HA -0.092 4.250 4.340 0.005 0.000 0.235 98 R C 1.814 178.101 176.300 -0.021 0.000 1.131 98 R CA 1.380 57.515 56.100 0.058 0.000 0.960 98 R CB -0.779 29.585 30.300 0.107 0.000 0.856 98 R HN -0.039 nan 8.270 nan 0.000 0.436 99 V N 0.767 120.502 119.914 -0.298 0.000 2.255 99 V HA -0.235 3.888 4.120 0.005 0.000 0.247 99 V C 2.295 178.232 176.094 -0.262 0.000 1.051 99 V CA 1.906 63.792 62.300 -0.688 0.000 1.018 99 V CB -0.757 30.409 31.823 -1.096 0.000 0.641 99 V HN 0.448 nan 8.190 nan 0.000 0.445 100 V N -1.415 118.479 119.914 -0.033 0.000 3.305 100 V HA -0.042 4.081 4.120 0.005 0.000 0.269 100 V C 2.199 178.333 176.094 0.067 0.000 1.157 100 V CA 1.275 63.606 62.300 0.052 0.000 1.157 100 V CB -1.057 30.879 31.823 0.188 0.000 0.772 100 V HN 0.417 nan 8.190 nan 0.000 0.498 101 R N 0.417 120.979 120.500 0.104 0.000 2.235 101 R HA 0.044 4.387 4.340 0.005 0.000 0.213 101 R C 0.395 176.725 176.300 0.050 0.000 1.059 101 R CA 0.658 56.812 56.100 0.091 0.000 0.997 101 R CB -0.186 30.195 30.300 0.134 0.000 0.884 101 R HN 0.553 nan 8.270 nan 0.000 0.462 102 D N -0.155 120.273 120.400 0.047 0.000 2.371 102 D HA 0.050 4.693 4.640 0.005 0.000 0.242 102 D C -1.429 174.870 176.300 -0.002 0.000 1.218 102 D CA -1.785 52.240 54.000 0.042 0.000 0.945 102 D CB 0.374 41.225 40.800 0.084 0.000 1.137 102 D HN -0.223 nan 8.370 nan 0.000 0.464 103 P HA -0.186 nan 4.420 nan 0.000 0.215 103 P C 1.064 178.341 177.300 -0.039 0.000 1.163 103 P CA 1.602 64.689 63.100 -0.022 0.000 0.894 103 P CB 0.203 31.893 31.700 -0.017 0.000 0.791 104 Q N -1.141 118.632 119.800 -0.045 0.000 2.234 104 Q HA -0.026 4.317 4.340 0.005 0.000 0.206 104 Q C 1.468 177.405 176.000 -0.104 0.000 0.980 104 Q CA 0.968 56.734 55.803 -0.062 0.000 0.869 104 Q CB -0.620 28.081 28.738 -0.062 0.000 0.912 104 Q HN 0.277 nan 8.270 nan 0.000 0.436 105 G N 1.095 109.829 108.800 -0.109 0.000 2.550 105 G HA2 -0.377 3.586 3.960 0.005 0.000 0.277 105 G HA3 -0.377 3.586 3.960 0.005 0.000 0.277 105 G C 0.494 175.268 174.900 -0.210 0.000 1.190 105 G CA 0.130 45.139 45.100 -0.151 0.000 0.971 105 G HN 0.336 nan 8.290 nan 0.000 0.559 106 I N 1.802 122.130 120.570 -0.405 0.000 2.567 106 I HA -0.006 4.167 4.170 0.005 0.000 0.257 106 I C 2.596 178.445 176.117 -0.447 0.000 1.184 106 I CA 1.868 62.796 61.300 -0.620 0.000 1.451 106 I CB -0.272 36.913 38.000 -1.359 0.000 1.089 106 I HN 0.484 nan 8.210 nan 0.000 0.441 107 R N 0.093 120.403 120.500 -0.316 0.000 2.316 107 R HA 0.049 4.392 4.340 0.005 0.000 0.202 107 R C 2.199 178.532 176.300 0.056 0.000 1.029 107 R CA 0.694 56.795 56.100 0.002 0.000 1.018 107 R CB -0.375 29.950 30.300 0.041 0.000 0.888 107 R HN 0.427 nan 8.270 nan 0.000 0.471 108 A N 0.694 123.482 122.820 -0.053 0.000 2.024 108 A HA -0.133 4.190 4.320 0.005 0.000 0.220 108 A C 0.375 177.864 177.584 -0.159 0.000 1.164 108 A CA 0.670 52.589 52.037 -0.197 0.000 0.643 108 A CB -0.161 18.537 19.000 -0.502 0.000 0.806 108 A HN 0.299 nan 8.150 nan 0.000 0.451 109 W N 0.167 121.478 121.300 0.017 0.000 2.316 109 W HA 0.237 4.900 4.660 0.004 0.000 0.308 109 W C 0.389 176.994 176.519 0.144 0.000 1.106 109 W CA -0.483 56.917 57.345 0.092 0.000 1.262 109 W CB 0.889 30.422 29.460 0.121 0.000 1.233 109 W HN 0.435 nan 8.180 nan 0.000 0.447 110 D N 3.375 123.947 120.400 0.288 0.000 2.149 110 D HA -0.188 4.455 4.640 0.005 0.000 0.198 110 D C 2.154 178.576 176.300 0.205 0.000 0.990 110 D CA 2.026 56.150 54.000 0.206 0.000 0.839 110 D CB 0.240 41.117 40.800 0.129 0.000 0.948 110 D HN 0.314 nan 8.370 nan 0.000 0.460 111 A N -0.396 122.569 122.820 0.241 0.000 1.948 111 A HA -0.166 4.157 4.320 0.005 0.000 0.220 111 A C 2.182 179.845 177.584 0.132 0.000 1.177 111 A CA 1.658 53.792 52.037 0.162 0.000 0.636 111 A CB -1.523 17.605 19.000 0.212 0.000 0.815 111 A HN 0.613 nan 8.150 nan 0.000 0.449 112 W N 0.642 121.994 121.300 0.087 0.000 2.358 112 W HA -0.158 4.505 4.660 0.005 0.000 0.303 112 W C 2.362 178.877 176.519 -0.006 0.000 1.208 112 W CA 1.869 59.228 57.345 0.024 0.000 1.274 112 W CB -0.103 29.376 29.460 0.032 0.000 1.138 112 W HN 0.262 nan 8.180 nan 0.000 0.515 113 R N -0.057 120.542 120.500 0.164 0.000 2.081 113 R HA -0.167 4.176 4.340 0.005 0.000 0.235 113 R C 1.780 177.966 176.300 -0.190 0.000 1.131 113 R CA 1.718 57.806 56.100 -0.020 0.000 0.960 113 R CB -0.762 29.606 30.300 0.113 0.000 0.856 113 R HN 0.283 nan 8.270 nan 0.000 0.436 114 N N 0.157 118.769 118.700 -0.147 0.000 2.333 114 N HA -0.056 4.687 4.740 0.005 0.000 0.178 114 N C 1.309 176.634 175.510 -0.308 0.000 1.018 114 N CA 0.873 53.808 53.050 -0.193 0.000 0.882 114 N CB 0.097 38.496 38.487 -0.147 0.000 0.984 114 N HN 0.171 nan 8.380 nan 0.000 0.434 115 R N -0.729 119.540 120.500 -0.386 0.000 2.446 115 R HA 0.339 4.682 4.340 0.005 0.000 0.254 115 R C 0.746 176.791 176.300 -0.425 0.000 0.918 115 R CA 0.101 55.891 56.100 -0.517 0.000 1.069 115 R CB 0.207 29.971 30.300 -0.892 0.000 1.194 115 R HN 0.232 nan 8.270 nan 0.000 0.534 116 c N -0.318 117.933 118.600 -0.582 0.000 3.276 116 c HA 0.189 4.762 4.570 0.005 0.000 0.512 116 c C 1.148 174.699 174.090 -0.898 0.000 1.376 116 c CA -0.424 55.498 56.329 -0.679 0.000 2.319 116 c CB 0.280 42.277 42.510 -0.855 0.000 3.330 116 c HN 0.362 nan 8.230 nan 0.000 0.596 117 Q N 2.346 121.363 119.800 -1.304 0.000 2.263 117 Q HA 0.031 4.374 4.340 0.005 0.000 0.289 117 Q C -0.097 175.645 176.000 -0.430 0.000 1.061 117 Q CA 0.921 56.095 55.803 -1.048 0.000 0.927 117 Q CB -0.148 28.100 28.738 -0.818 0.000 1.154 117 Q HN 0.672 nan 8.270 nan 0.000 0.378 118 N N 2.042 120.600 118.700 -0.238 0.000 2.735 118 N HA -0.218 4.525 4.740 0.005 0.000 0.248 118 N C -1.083 174.361 175.510 -0.110 0.000 1.083 118 N CA 0.326 53.306 53.050 -0.116 0.000 0.703 118 N CB -0.304 38.130 38.487 -0.089 0.000 1.005 118 N HN 0.511 nan 8.380 nan 0.000 0.550 119 R N 0.543 120.972 120.500 -0.119 0.000 2.873 119 R HA 0.277 4.620 4.340 0.005 0.000 0.264 119 R C -0.470 175.829 176.300 -0.002 0.000 1.026 119 R CA -0.727 55.333 56.100 -0.067 0.000 1.002 119 R CB 0.726 30.977 30.300 -0.082 0.000 1.174 119 R HN 0.037 nan 8.270 nan 0.000 0.488 120 D N 2.049 122.464 120.400 0.025 0.000 2.374 120 D HA 0.059 4.702 4.640 0.005 0.000 0.240 120 D C 0.780 177.144 176.300 0.106 0.000 1.229 120 D CA -0.168 53.861 54.000 0.049 0.000 0.895 120 D CB 0.749 41.566 40.800 0.029 0.000 1.046 120 D HN 0.337 nan 8.370 nan 0.000 0.498 121 V N 1.959 121.966 119.914 0.156 0.000 3.444 121 V HA 0.222 4.345 4.120 0.005 0.000 0.308 121 V C 1.915 178.173 176.094 0.274 0.000 1.371 121 V CA -0.147 62.345 62.300 0.320 0.000 1.141 121 V CB -0.413 31.604 31.823 0.323 0.000 1.037 121 V HN 0.287 nan 8.190 nan 0.000 0.433 122 R N 1.953 122.534 120.500 0.135 0.000 2.103 122 R HA -0.238 4.105 4.340 0.005 0.000 0.242 122 R C 2.415 178.753 176.300 0.062 0.000 1.142 122 R CA 2.353 58.509 56.100 0.093 0.000 0.960 122 R CB -0.461 29.870 30.300 0.051 0.000 0.858 122 R HN 0.880 nan 8.270 nan 0.000 0.439 123 Q N -0.403 119.386 119.800 -0.019 0.000 2.308 123 Q HA -0.214 4.129 4.340 0.005 0.000 0.209 123 Q C 1.102 177.002 176.000 -0.168 0.000 0.985 123 Q CA 1.613 57.338 55.803 -0.129 0.000 0.881 123 Q CB -0.370 28.229 28.738 -0.232 0.000 0.917 123 Q HN 0.447 nan 8.270 nan 0.000 0.443 124 Y N 0.979 121.324 120.300 0.076 0.000 2.373 124 Y HA -0.052 4.500 4.550 0.004 0.000 0.293 124 Y C 2.209 178.145 175.900 0.061 0.000 1.129 124 Y CA 1.150 59.303 58.100 0.089 0.000 1.226 124 Y CB 0.467 39.000 38.460 0.121 0.000 1.000 124 Y HN 0.238 nan 8.280 nan 0.000 0.549 125 V N -3.557 116.462 119.914 0.175 0.000 3.477 125 V HA 0.229 4.352 4.120 0.005 0.000 0.297 125 V C 0.256 176.388 176.094 0.063 0.000 1.433 125 V CA -0.382 61.984 62.300 0.110 0.000 1.052 125 V CB -0.155 31.736 31.823 0.113 0.000 0.895 125 V HN -0.055 nan 8.190 nan 0.000 0.438 126 Q N 1.866 121.694 119.800 0.046 0.000 2.300 126 Q HA 0.383 4.726 4.340 0.005 0.000 0.280 126 Q C 1.441 177.452 176.000 0.019 0.000 1.033 126 Q CA 1.313 57.132 55.803 0.026 0.000 0.903 126 Q CB 0.698 29.442 28.738 0.011 0.000 1.195 126 Q HN 0.975 nan 8.270 nan 0.000 0.386 127 G N 1.768 110.578 108.800 0.017 0.000 2.184 127 G HA2 -0.326 3.637 3.960 0.005 0.000 0.264 127 G HA3 -0.326 3.637 3.960 0.005 0.000 0.264 127 G C 0.724 175.632 174.900 0.014 0.000 0.975 127 G CA 0.296 45.404 45.100 0.013 0.000 0.642 127 G HN 0.665 nan 8.290 nan 0.000 0.536 128 c N 0.607 119.218 118.600 0.018 0.000 2.696 128 c HA 0.549 5.122 4.570 0.005 0.000 0.264 128 c C 2.309 176.407 174.090 0.014 0.000 1.288 128 c CA 0.461 56.798 56.329 0.015 0.000 1.717 128 c CB -0.896 41.623 42.510 0.015 0.000 1.893 128 c HN 2.061 nan 8.230 nan 0.000 0.577 129 G N 1.415 110.225 108.800 0.017 0.000 2.176 129 G HA2 -0.165 3.798 3.960 0.005 0.000 0.252 129 G HA3 -0.165 3.798 3.960 0.005 0.000 0.252 129 G C 0.053 174.964 174.900 0.019 0.000 1.024 129 G CA 0.647 45.757 45.100 0.016 0.000 0.755 129 G HN 0.932 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.929 119.914 0.024 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 0.029 0.000 1.235 130 V CB 0.000 31.842 31.823 0.031 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556