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 2j59_1_A DATA FIRST_RESID 16 DATA SEQUENCE GSMRILMVGL DAAGKTTILY KLKLGEIVTT IPTIGFNVET VEYKNISFTV DATA SEQUENCE WDVGGLDKIR PLWRHYFQNT QGLIFVVDSN DRERVNEARE ELMRMLAEDE DATA SEQUENCE LRDAVLLVFA NKQDLPNAMN AAEITDKLGL HSLRHRNWYI QATCATSGDG DATA SEQUENCE LYEGLDWLSN QLRNQ 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 16 G C 0.000 174.805 174.900 -0.159 0.000 0.946 16 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 17 S N -0.494 115.113 115.700 -0.155 0.000 2.599 17 S HA 0.849 5.321 4.470 0.004 0.000 0.287 17 S C -0.857 173.634 174.600 -0.182 0.000 1.105 17 S CA -0.516 57.583 58.200 -0.168 0.000 0.899 17 S CB 2.458 65.610 63.200 -0.080 0.000 1.100 17 S HN 0.723 nan 8.310 nan 0.000 0.482 18 M N 1.971 121.463 119.600 -0.179 0.000 2.255 18 M HA 0.403 4.885 4.480 0.004 0.000 0.275 18 M C -1.250 175.097 176.300 0.077 0.000 1.050 18 M CA -0.322 54.931 55.300 -0.079 0.000 0.978 18 M CB 1.996 34.501 32.600 -0.157 0.000 1.761 18 M HN 0.940 nan 8.290 nan 0.000 0.479 19 R N 4.993 125.558 120.500 0.109 0.000 2.234 19 R HA 0.551 4.894 4.340 0.004 0.000 0.324 19 R C -1.350 175.068 176.300 0.198 0.000 1.054 19 R CA -0.266 55.944 56.100 0.184 0.000 0.912 19 R CB 0.624 31.017 30.300 0.155 0.000 1.030 19 R HN 0.610 nan 8.270 nan 0.000 0.455 20 I N 5.838 126.566 120.570 0.264 0.000 2.433 20 I HA 0.248 4.421 4.170 0.004 0.000 0.292 20 I C -0.669 175.583 176.117 0.225 0.000 1.001 20 I CA -1.114 60.315 61.300 0.215 0.000 1.119 20 I CB 1.477 39.597 38.000 0.201 0.000 1.289 20 I HN 0.532 nan 8.210 nan 0.000 0.438 21 L N 7.492 128.790 121.223 0.125 0.000 2.287 21 L HA 0.537 4.880 4.340 0.004 0.000 0.287 21 L C -0.494 176.375 176.870 -0.002 0.000 1.022 21 L CA -0.239 54.642 54.840 0.069 0.000 0.814 21 L CB 1.189 43.273 42.059 0.042 0.000 1.217 21 L HN 0.654 nan 8.230 nan 0.000 0.420 22 M N 7.299 126.876 119.600 -0.038 0.000 2.072 22 M HA 0.642 5.125 4.480 0.004 0.000 0.331 22 M C -1.250 174.905 176.300 -0.242 0.000 1.004 22 M CA -0.533 54.708 55.300 -0.099 0.000 0.952 22 M CB 0.829 33.405 32.600 -0.039 0.000 1.511 22 M HN 0.529 nan 8.290 nan 0.000 0.422 23 V N 1.889 121.590 119.914 -0.355 0.000 3.156 23 V HA 1.144 5.266 4.120 0.004 0.000 0.311 23 V C -0.229 175.458 176.094 -0.678 0.000 1.208 23 V CA -0.179 61.724 62.300 -0.660 0.000 1.063 23 V CB 1.377 32.483 31.823 -1.195 0.000 1.098 23 V HN 1.014 nan 8.190 nan 0.000 0.452 24 G N -0.452 107.943 108.800 -0.675 0.000 2.350 24 G HA2 0.335 4.297 3.960 0.004 0.000 0.304 24 G HA3 0.335 4.297 3.960 0.004 0.000 0.304 24 G C -1.278 173.614 174.900 -0.013 0.000 1.421 24 G CA -0.789 43.908 45.100 -0.672 0.000 0.934 24 G HN 1.005 nan 8.290 nan 0.000 0.632 25 L N 1.280 122.526 121.223 0.037 0.000 2.492 25 L HA 0.165 4.508 4.340 0.004 0.000 0.280 25 L C 1.110 178.033 176.870 0.089 0.000 1.240 25 L CA -0.280 54.643 54.840 0.138 0.000 0.831 25 L CB 0.182 42.299 42.059 0.096 0.000 1.100 25 L HN 0.817 nan 8.230 nan 0.000 0.505 26 D N 1.624 122.085 120.400 0.102 0.000 2.449 26 D HA 0.059 4.701 4.640 0.004 0.000 0.236 26 D C 0.744 177.068 176.300 0.039 0.000 1.149 26 D CA 0.487 54.530 54.000 0.072 0.000 0.878 26 D CB 1.062 41.901 40.800 0.065 0.000 1.198 26 D HN 0.795 nan 8.370 nan 0.000 0.446 27 A N 1.084 123.921 122.820 0.029 0.000 3.396 27 A HA -0.213 4.110 4.320 0.004 0.000 0.267 27 A C 1.699 179.284 177.584 0.003 0.000 1.139 27 A CA 1.448 53.495 52.037 0.015 0.000 1.115 27 A CB -2.067 16.942 19.000 0.016 0.000 1.133 27 A HN 1.217 nan 8.150 nan 0.000 0.920 28 A N -1.292 121.523 122.820 -0.008 0.000 1.969 28 A HA 0.419 4.742 4.320 0.004 0.000 0.218 28 A C 2.598 180.166 177.584 -0.027 0.000 1.169 28 A CA 2.366 54.386 52.037 -0.028 0.000 0.635 28 A CB -0.549 18.407 19.000 -0.075 0.000 0.810 28 A HN 2.751 nan 8.150 nan 0.000 0.445 29 G N -1.667 107.121 108.800 -0.021 0.000 2.155 29 G HA2 -0.135 3.828 3.960 0.004 0.000 0.130 29 G HA3 -0.135 3.828 3.960 0.004 0.000 0.130 29 G C 0.693 175.584 174.900 -0.015 0.000 1.027 29 G CA 0.465 45.553 45.100 -0.020 0.000 0.705 29 G HN 0.418 nan 8.290 nan 0.000 0.496 30 K N -0.092 120.301 120.400 -0.011 0.000 2.002 30 K HA -0.042 4.280 4.320 0.004 0.000 0.209 30 K C 2.532 179.138 176.600 0.011 0.000 1.048 30 K CA 1.902 58.185 56.287 -0.007 0.000 0.930 30 K CB -0.299 32.182 32.500 -0.032 0.000 0.714 30 K HN 0.264 nan 8.250 nan 0.000 0.438 31 T N 0.893 115.473 114.554 0.043 0.000 2.746 31 T HA -0.119 4.234 4.350 0.004 0.000 0.267 31 T C 1.942 176.726 174.700 0.140 0.000 1.039 31 T CA 1.745 63.912 62.100 0.112 0.000 1.142 31 T CB -0.418 68.535 68.868 0.141 0.000 0.866 31 T HN 0.276 nan 8.240 nan 0.000 0.444 32 T N 2.250 116.850 114.554 0.076 0.000 2.665 32 T HA -0.052 4.300 4.350 0.004 0.000 0.268 32 T C 1.951 176.661 174.700 0.016 0.000 1.035 32 T CA 1.091 63.222 62.100 0.051 0.000 1.151 32 T CB -0.458 68.414 68.868 0.007 0.000 0.862 32 T HN 0.331 nan 8.240 nan 0.000 0.438 33 I N 0.368 120.924 120.570 -0.025 0.000 2.179 33 I HA -0.136 4.037 4.170 0.004 0.000 0.242 33 I C 2.322 178.396 176.117 -0.072 0.000 1.088 33 I CA 0.795 62.054 61.300 -0.068 0.000 1.357 33 I CB -0.340 37.620 38.000 -0.066 0.000 1.051 33 I HN 0.162 nan 8.210 nan 0.000 0.409 34 L N 0.257 121.418 121.223 -0.104 0.000 2.012 34 L HA -0.257 4.086 4.340 0.004 0.000 0.210 34 L C 2.212 178.857 176.870 -0.375 0.000 1.073 34 L CA 2.122 56.800 54.840 -0.269 0.000 0.748 34 L CB -0.808 41.002 42.059 -0.416 0.000 0.891 34 L HN 0.196 nan 8.230 nan 0.000 0.431 35 Y N -1.184 119.113 120.300 -0.005 0.000 2.475 35 Y HA -0.074 4.478 4.550 0.004 0.000 0.289 35 Y C 2.436 178.333 175.900 -0.006 0.000 1.121 35 Y CA 0.817 58.914 58.100 -0.004 0.000 1.257 35 Y CB -0.157 38.297 38.460 -0.010 0.000 1.026 35 Y HN 0.158 nan 8.280 nan 0.000 0.555 36 K N 1.080 121.522 120.400 0.069 0.000 2.057 36 K HA -0.129 4.193 4.320 0.004 0.000 0.207 36 K C 1.626 178.236 176.600 0.016 0.000 1.049 36 K CA 1.493 57.790 56.287 0.017 0.000 0.931 36 K CB -0.526 31.948 32.500 -0.042 0.000 0.714 36 K HN 0.297 nan 8.250 nan 0.000 0.440 37 L N 0.022 121.245 121.223 0.001 0.000 2.044 37 L HA -0.092 4.250 4.340 0.004 0.000 0.205 37 L C 2.428 179.337 176.870 0.064 0.000 1.075 37 L CA 1.355 56.224 54.840 0.049 0.000 0.747 37 L CB -0.423 41.642 42.059 0.009 0.000 0.903 37 L HN 0.148 nan 8.230 nan 0.000 0.435 38 K N 0.567 120.973 120.400 0.009 0.000 2.062 38 K HA -0.062 4.260 4.320 0.004 0.000 0.205 38 K C 1.645 178.304 176.600 0.097 0.000 1.051 38 K CA 1.545 57.852 56.287 0.034 0.000 0.941 38 K CB 0.042 32.516 32.500 -0.044 0.000 0.719 38 K HN 0.193 nan 8.250 nan 0.000 0.440 39 L N -1.487 119.813 121.223 0.128 0.000 2.817 39 L HA 0.328 4.671 4.340 0.004 0.000 0.248 39 L C 0.831 177.753 176.870 0.088 0.000 1.133 39 L CA 0.173 55.087 54.840 0.122 0.000 0.935 39 L CB 0.550 42.703 42.059 0.156 0.000 1.266 39 L HN 0.474 nan 8.230 nan 0.000 0.535 40 G N 1.261 110.110 108.800 0.081 0.000 2.179 40 G HA2 -0.273 3.690 3.960 0.004 0.000 0.257 40 G HA3 -0.273 3.690 3.960 0.004 0.000 0.257 40 G C 0.011 174.932 174.900 0.035 0.000 1.010 40 G CA 0.442 45.575 45.100 0.055 0.000 0.736 40 G HN 0.486 nan 8.290 nan 0.000 0.513 41 E N -1.110 119.118 120.200 0.047 0.000 2.244 41 E HA 0.611 4.963 4.350 0.004 0.000 0.266 41 E C 0.004 176.621 176.600 0.028 0.000 0.914 41 E CA -1.184 55.235 56.400 0.031 0.000 0.794 41 E CB 1.611 31.330 29.700 0.030 0.000 1.210 41 E HN 0.213 nan 8.360 nan 0.000 0.414 42 I N 2.880 123.455 120.570 0.008 0.000 2.278 42 I HA 0.069 4.242 4.170 0.004 0.000 0.296 42 I C 0.147 176.265 176.117 0.002 0.000 1.121 42 I CA -0.597 60.705 61.300 0.003 0.000 1.267 42 I CB -0.026 37.967 38.000 -0.012 0.000 1.447 42 I HN 0.234 nan 8.210 nan 0.000 0.509 43 V N 2.027 121.949 119.914 0.013 0.000 2.953 43 V HA 0.371 4.494 4.120 0.004 0.000 0.304 43 V C 0.648 176.727 176.094 -0.025 0.000 1.073 43 V CA -0.455 61.832 62.300 -0.021 0.000 1.064 43 V CB 0.939 32.724 31.823 -0.063 0.000 1.047 43 V HN 0.586 nan 8.190 nan 0.000 0.478 44 T N 3.740 118.269 114.554 -0.043 0.000 2.901 44 T HA 0.486 4.839 4.350 0.004 0.000 0.301 44 T C 0.362 175.038 174.700 -0.040 0.000 1.012 44 T CA 0.537 62.615 62.100 -0.036 0.000 1.135 44 T CB 0.444 69.288 68.868 -0.039 0.000 0.936 44 T HN 1.282 nan 8.240 nan 0.000 0.539 45 T N 0.436 114.977 114.554 -0.021 0.000 2.906 45 T HA 0.786 5.138 4.350 0.004 0.000 0.295 45 T C -0.393 174.302 174.700 -0.007 0.000 1.075 45 T CA -1.082 61.011 62.100 -0.012 0.000 1.005 45 T CB 1.117 69.992 68.868 0.012 0.000 1.136 45 T HN 0.659 nan 8.240 nan 0.000 0.498 46 I N -1.791 118.777 120.570 -0.003 0.000 3.108 46 I HA 0.791 4.964 4.170 0.004 0.000 0.312 46 I C -2.873 173.254 176.117 0.018 0.000 1.095 46 I CA -3.267 58.035 61.300 0.004 0.000 1.000 46 I CB 1.259 39.258 38.000 -0.001 0.000 1.229 46 I HN 0.368 nan 8.210 nan 0.000 0.454 47 P HA 0.116 nan 4.420 nan 0.000 0.264 47 P C -0.762 176.565 177.300 0.045 0.000 1.193 47 P CA 0.147 63.269 63.100 0.037 0.000 0.763 47 P CB 0.274 31.996 31.700 0.037 0.000 0.810 48 T N 4.852 119.444 114.554 0.062 0.000 2.727 48 T HA 0.219 4.571 4.350 0.004 0.000 0.295 48 T C 0.521 175.278 174.700 0.096 0.000 0.915 48 T CA -0.125 62.018 62.100 0.072 0.000 1.066 48 T CB -0.183 68.740 68.868 0.091 0.000 0.891 48 T HN 0.168 nan 8.240 nan 0.000 0.516 49 I N 4.423 125.041 120.570 0.079 0.000 2.313 49 I HA 0.475 4.647 4.170 0.004 0.000 0.286 49 I C 1.169 177.360 176.117 0.123 0.000 1.091 49 I CA 0.241 61.600 61.300 0.099 0.000 1.216 49 I CB -0.670 37.372 38.000 0.070 0.000 1.434 49 I HN 0.935 nan 8.210 nan 0.000 0.487 50 G N 6.601 115.526 108.800 0.208 0.000 2.254 50 G HA2 -0.039 3.923 3.960 0.004 0.000 0.193 50 G HA3 -0.039 3.923 3.960 0.004 0.000 0.193 50 G C -0.956 174.196 174.900 0.420 0.000 1.233 50 G CA -0.229 45.057 45.100 0.310 0.000 1.290 50 G HN 0.524 nan 8.290 nan 0.000 0.517 51 F N -0.135 119.944 119.950 0.215 0.000 2.693 51 F HA 0.806 5.336 4.527 0.004 0.000 0.309 51 F C -1.206 174.677 175.800 0.138 0.000 1.129 51 F CA -1.499 56.612 58.000 0.186 0.000 0.948 51 F CB 1.090 40.291 39.000 0.335 0.000 1.315 51 F HN 0.497 nan 8.300 nan 0.000 0.447 52 N N 0.985 119.818 118.700 0.221 0.000 2.319 52 N HA 0.642 5.384 4.740 0.004 0.000 0.305 52 N C -1.832 173.780 175.510 0.171 0.000 1.103 52 N CA -0.688 52.444 53.050 0.137 0.000 0.815 52 N CB 2.850 41.458 38.487 0.202 0.000 1.288 52 N HN 0.684 nan 8.380 nan 0.000 0.493 53 V N 1.173 121.103 119.914 0.028 0.000 2.638 53 V HA 0.469 4.592 4.120 0.004 0.000 0.306 53 V C -1.325 174.644 176.094 -0.209 0.000 1.052 53 V CA -0.387 61.748 62.300 -0.275 0.000 0.885 53 V CB 1.777 33.081 31.823 -0.864 0.000 0.999 53 V HN 0.573 nan 8.190 nan 0.000 0.424 54 E N 3.002 123.069 120.200 -0.221 0.000 2.383 54 E HA 0.458 4.811 4.350 0.004 0.000 0.275 54 E C -1.104 175.439 176.600 -0.094 0.000 0.918 54 E CA -0.637 55.681 56.400 -0.137 0.000 0.764 54 E CB 2.369 31.970 29.700 -0.166 0.000 1.252 54 E HN 0.622 nan 8.360 nan 0.000 0.449 55 T N 0.950 115.483 114.554 -0.035 0.000 2.767 55 T HA 0.397 4.749 4.350 0.004 0.000 0.288 55 T C -0.164 174.569 174.700 0.055 0.000 0.963 55 T CA -0.440 61.673 62.100 0.022 0.000 1.019 55 T CB 0.729 69.611 68.868 0.024 0.000 0.923 55 T HN 0.083 nan 8.240 nan 0.000 0.468 56 V N 4.532 124.518 119.914 0.119 0.000 2.357 56 V HA 0.305 4.427 4.120 0.004 0.000 0.284 56 V C -0.017 176.226 176.094 0.248 0.000 1.018 56 V CA -0.954 61.436 62.300 0.150 0.000 0.841 56 V CB 1.509 33.399 31.823 0.112 0.000 0.991 56 V HN 0.759 nan 8.190 nan 0.000 0.437 57 E N 4.240 124.548 120.200 0.179 0.000 2.194 57 E HA 0.350 4.703 4.350 0.004 0.000 0.284 57 E C -1.246 175.500 176.600 0.244 0.000 1.035 57 E CA -0.206 56.295 56.400 0.168 0.000 0.836 57 E CB 1.741 31.488 29.700 0.079 0.000 1.070 57 E HN 0.631 nan 8.360 nan 0.000 0.401 58 Y N 1.570 121.956 120.300 0.143 0.000 2.362 58 Y HA 0.122 4.674 4.550 0.004 0.000 0.326 58 Y C -0.273 175.680 175.900 0.088 0.000 1.083 58 Y CA -0.814 57.342 58.100 0.093 0.000 1.073 58 Y CB 1.077 39.612 38.460 0.126 0.000 1.211 58 Y HN 0.495 nan 8.280 nan 0.000 0.433 59 K N 5.789 125.875 120.400 -0.524 0.000 3.311 59 K HA -0.324 3.998 4.320 0.004 0.000 0.270 59 K C -0.136 176.372 176.600 -0.153 0.000 0.927 59 K CA 1.145 57.198 56.287 -0.391 0.000 0.706 59 K CB -1.081 31.131 32.500 -0.479 0.000 1.418 59 K HN 0.925 nan 8.250 nan 0.000 0.459 60 N N -1.863 116.770 118.700 -0.112 0.000 2.800 60 N HA -0.219 4.523 4.740 0.004 0.000 0.250 60 N C -0.315 175.137 175.510 -0.097 0.000 1.078 60 N CA 1.752 54.751 53.050 -0.085 0.000 0.804 60 N CB -1.104 37.334 38.487 -0.082 0.000 1.135 60 N HN 0.512 nan 8.380 nan 0.000 0.565 61 I N -0.022 120.485 120.570 -0.105 0.000 2.509 61 I HA 0.217 4.390 4.170 0.004 0.000 0.293 61 I C 0.208 176.168 176.117 -0.261 0.000 1.020 61 I CA -0.622 60.515 61.300 -0.272 0.000 1.088 61 I CB 2.190 39.872 38.000 -0.530 0.000 1.267 61 I HN -0.101 nan 8.210 nan 0.000 0.430 62 S N 6.051 121.589 115.700 -0.270 0.000 2.415 62 S HA 0.485 4.958 4.470 0.004 0.000 0.313 62 S C -0.704 173.788 174.600 -0.180 0.000 1.067 62 S CA -0.476 57.647 58.200 -0.128 0.000 1.099 62 S CB -0.265 62.896 63.200 -0.065 0.000 0.991 62 S HN 0.301 nan 8.310 nan 0.000 0.491 63 F N 3.375 123.350 119.950 0.041 0.000 2.413 63 F HA 0.244 4.773 4.527 0.004 0.000 0.359 63 F C 1.193 177.013 175.800 0.033 0.000 1.122 63 F CA -0.473 57.553 58.000 0.043 0.000 1.160 63 F CB 1.002 40.027 39.000 0.043 0.000 1.146 63 F HN 0.258 nan 8.300 nan 0.000 0.514 64 T N 4.202 118.870 114.554 0.190 0.000 2.723 64 T HA 0.376 4.728 4.350 0.004 0.000 0.297 64 T C -0.101 174.702 174.700 0.172 0.000 0.925 64 T CA -0.426 61.751 62.100 0.128 0.000 1.030 64 T CB 0.453 69.400 68.868 0.132 0.000 0.905 64 T HN 0.187 nan 8.240 nan 0.000 0.502 65 V N 4.419 124.367 119.914 0.057 0.000 2.384 65 V HA 0.347 4.470 4.120 0.004 0.000 0.287 65 V C -0.738 175.347 176.094 -0.015 0.000 1.020 65 V CA -1.131 61.219 62.300 0.083 0.000 0.850 65 V CB 1.020 32.857 31.823 0.023 0.000 0.987 65 V HN 0.855 nan 8.190 nan 0.000 0.436 66 W N 2.957 124.263 121.300 0.009 0.000 2.311 66 W HA 0.428 5.090 4.660 0.004 0.000 0.317 66 W C 0.217 176.688 176.519 -0.079 0.000 1.065 66 W CA -0.584 56.753 57.345 -0.012 0.000 1.364 66 W CB 0.721 30.151 29.460 -0.051 0.000 1.233 66 W HN 0.591 nan 8.180 nan 0.000 0.409 67 D N 3.372 123.841 120.400 0.114 0.000 2.365 67 D HA 0.272 4.915 4.640 0.004 0.000 0.237 67 D C -0.961 175.376 176.300 0.063 0.000 1.190 67 D CA -0.080 53.947 54.000 0.044 0.000 0.867 67 D CB 0.780 41.596 40.800 0.026 0.000 1.050 67 D HN 0.041 nan 8.370 nan 0.000 0.491 68 V N 3.847 123.709 119.914 -0.085 0.000 2.435 68 V HA 0.600 4.722 4.120 0.004 0.000 0.290 68 V C 1.325 177.427 176.094 0.013 0.000 1.030 68 V CA -0.865 61.351 62.300 -0.141 0.000 0.881 68 V CB 1.554 33.026 31.823 -0.585 0.000 0.983 68 V HN 0.700 nan 8.190 nan 0.000 0.445 69 G N 2.946 111.846 108.800 0.166 0.000 2.321 69 G HA2 0.351 4.314 3.960 0.004 0.000 0.237 69 G HA3 0.351 4.314 3.960 0.004 0.000 0.237 69 G C 0.875 176.001 174.900 0.377 0.000 1.282 69 G CA 0.331 45.562 45.100 0.218 0.000 0.886 69 G HN 1.130 nan 8.290 nan 0.000 0.528 70 G N 1.227 110.209 108.800 0.304 0.000 3.453 70 G HA2 0.293 4.256 3.960 0.004 0.000 0.263 70 G HA3 0.293 4.256 3.960 0.004 0.000 0.263 70 G C 0.456 175.479 174.900 0.205 0.000 1.060 70 G CA -0.392 44.958 45.100 0.416 0.000 0.793 70 G HN 0.539 nan 8.290 nan 0.000 0.532 71 L N 2.204 123.507 121.223 0.133 0.000 2.525 71 L HA 0.113 4.456 4.340 0.004 0.000 0.278 71 L C 1.732 178.601 176.870 -0.001 0.000 1.218 71 L CA 0.009 54.885 54.840 0.060 0.000 0.878 71 L CB 0.747 42.839 42.059 0.055 0.000 1.127 71 L HN 0.356 nan 8.230 nan 0.000 0.492 72 D N 2.469 122.853 120.400 -0.025 0.000 2.133 72 D HA -0.257 4.385 4.640 0.004 0.000 0.192 72 D C 1.166 177.406 176.300 -0.101 0.000 1.001 72 D CA 1.712 55.664 54.000 -0.080 0.000 0.844 72 D CB -0.194 40.575 40.800 -0.052 0.000 0.944 72 D HN 0.454 nan 8.370 nan 0.000 0.447 73 K N 0.291 120.660 120.400 -0.052 0.000 2.280 73 K HA 0.002 4.325 4.320 0.004 0.000 0.202 73 K C 2.116 178.688 176.600 -0.047 0.000 1.047 73 K CA 0.773 57.034 56.287 -0.043 0.000 0.942 73 K CB -0.238 32.254 32.500 -0.013 0.000 0.739 73 K HN 0.629 nan 8.250 nan 0.000 0.457 74 I N -3.440 117.103 120.570 -0.044 0.000 4.018 74 I HA 0.171 4.343 4.170 0.004 0.000 0.337 74 I C 1.511 177.546 176.117 -0.137 0.000 1.327 74 I CA -0.271 61.021 61.300 -0.014 0.000 1.100 74 I CB 0.205 38.262 38.000 0.096 0.000 1.025 74 I HN -0.194 nan 8.210 nan 0.000 0.396 75 R N 1.806 122.080 120.500 -0.375 0.000 2.120 75 R HA -0.032 4.311 4.340 0.004 0.000 0.234 75 R C -0.540 175.378 176.300 -0.637 0.000 1.123 75 R CA 1.409 56.931 56.100 -0.964 0.000 0.975 75 R CB -1.537 28.132 30.300 -1.053 0.000 0.866 75 R HN 0.384 nan 8.270 nan 0.000 0.446 76 P HA -0.134 nan 4.420 nan 0.000 0.223 76 P C 0.732 177.888 177.300 -0.240 0.000 1.144 76 P CA 1.168 64.136 63.100 -0.220 0.000 0.783 76 P CB 0.020 31.636 31.700 -0.141 0.000 0.771 77 L N -3.544 117.588 121.223 -0.152 0.000 2.492 77 L HA 0.024 4.366 4.340 0.004 0.000 0.223 77 L C 1.884 178.793 176.870 0.064 0.000 1.132 77 L CA 0.239 55.012 54.840 -0.112 0.000 0.850 77 L CB -0.742 41.431 42.059 0.190 0.000 0.966 77 L HN 0.023 nan 8.230 nan 0.000 0.454 78 W N 1.759 123.000 121.300 -0.099 0.000 2.325 78 W HA -0.209 4.454 4.660 0.005 0.000 0.299 78 W C 2.749 178.869 176.519 -0.665 0.000 1.215 78 W CA 1.325 58.616 57.345 -0.091 0.000 1.244 78 W CB -0.730 28.753 29.460 0.038 0.000 1.140 78 W HN 0.318 nan 8.180 nan 0.000 0.523 79 R N -0.383 119.665 120.500 -0.752 0.000 2.193 79 R HA -0.153 4.190 4.340 0.004 0.000 0.229 79 R C 1.463 177.312 176.300 -0.753 0.000 1.110 79 R CA 1.933 57.251 56.100 -1.305 0.000 0.988 79 R CB -1.484 28.477 30.300 -0.565 0.000 0.871 79 R HN 0.312 nan 8.270 nan 0.000 0.458 80 H N -0.916 117.889 119.070 -0.442 0.000 2.546 80 H HA -0.030 4.528 4.556 0.004 0.000 0.277 80 H C 0.498 175.442 175.328 -0.640 0.000 1.004 80 H CA 0.916 56.671 56.048 -0.488 0.000 1.231 80 H CB 0.108 29.557 29.762 -0.522 0.000 1.382 80 H HN 0.338 nan 8.280 nan 0.000 0.580 81 Y N -1.938 118.179 120.300 -0.304 0.000 2.467 81 Y HA 0.055 4.608 4.550 0.004 0.000 0.250 81 Y C 1.037 176.862 175.900 -0.125 0.000 1.155 81 Y CA -0.557 57.342 58.100 -0.336 0.000 1.249 81 Y CB 0.292 38.552 38.460 -0.334 0.000 1.146 81 Y HN 0.117 nan 8.280 nan 0.000 0.524 82 F N 0.705 120.661 119.950 0.011 0.000 2.146 82 F HA -0.121 4.409 4.527 0.004 0.000 0.298 82 F C 1.561 177.337 175.800 -0.040 0.000 1.096 82 F CA 0.447 58.447 58.000 -0.001 0.000 1.275 82 F CB -0.987 38.030 39.000 0.028 0.000 1.008 82 F HN 0.043 nan 8.300 nan 0.000 0.480 83 Q N 1.414 121.292 119.800 0.130 0.000 2.263 83 Q HA -0.049 4.294 4.340 0.004 0.000 0.289 83 Q C 0.303 176.304 176.000 0.000 0.000 1.061 83 Q CA 0.459 56.289 55.803 0.046 0.000 0.927 83 Q CB 0.079 28.818 28.738 0.002 0.000 1.154 83 Q HN 0.337 nan 8.270 nan 0.000 0.378 84 N N 0.754 119.462 118.700 0.013 0.000 2.984 84 N HA -0.164 4.579 4.740 0.004 0.000 0.227 84 N C -0.507 175.014 175.510 0.018 0.000 0.903 84 N CA 1.371 54.426 53.050 0.008 0.000 0.995 84 N CB -1.627 36.859 38.487 -0.003 0.000 1.065 84 N HN 0.752 nan 8.380 nan 0.000 0.585 85 T N -0.814 113.755 114.554 0.025 0.000 2.851 85 T HA 0.307 4.659 4.350 0.004 0.000 0.298 85 T C 1.174 175.897 174.700 0.039 0.000 0.977 85 T CA 0.255 62.379 62.100 0.041 0.000 1.126 85 T CB 1.314 70.213 68.868 0.051 0.000 0.916 85 T HN 0.165 nan 8.240 nan 0.000 0.529 86 Q N 2.779 122.611 119.800 0.053 0.000 2.349 86 Q HA 0.295 4.638 4.340 0.004 0.000 0.209 86 Q C 1.065 177.097 176.000 0.053 0.000 0.920 86 Q CA 0.214 56.041 55.803 0.040 0.000 0.901 86 Q CB 0.600 29.358 28.738 0.032 0.000 1.021 86 Q HN 0.884 nan 8.270 nan 0.000 0.519 87 G N 0.443 109.293 108.800 0.084 0.000 2.591 87 G HA2 0.542 4.504 3.960 0.004 0.000 0.306 87 G HA3 0.542 4.504 3.960 0.004 0.000 0.306 87 G C -1.996 172.959 174.900 0.091 0.000 1.334 87 G CA -0.481 44.681 45.100 0.104 0.000 0.981 87 G HN -0.015 nan 8.290 nan 0.000 0.491 88 L N 2.359 123.634 121.223 0.087 0.000 2.287 88 L HA 0.625 4.967 4.340 0.004 0.000 0.287 88 L C -0.411 176.484 176.870 0.042 0.000 1.022 88 L CA -0.727 54.145 54.840 0.054 0.000 0.814 88 L CB 1.167 43.246 42.059 0.034 0.000 1.217 88 L HN 0.416 nan 8.230 nan 0.000 0.420 89 I N 5.232 125.798 120.570 -0.007 0.000 2.321 89 I HA 0.241 4.413 4.170 0.004 0.000 0.291 89 I C -0.983 175.120 176.117 -0.024 0.000 0.998 89 I CA -0.373 60.875 61.300 -0.087 0.000 1.227 89 I CB 1.048 38.947 38.000 -0.169 0.000 1.368 89 I HN 0.494 nan 8.210 nan 0.000 0.466 90 F N 7.682 127.545 119.950 -0.144 0.000 2.361 90 F HA 0.475 5.004 4.527 0.004 0.000 0.364 90 F C -0.363 175.416 175.800 -0.034 0.000 1.117 90 F CA -0.572 57.369 58.000 -0.097 0.000 1.071 90 F CB 1.000 39.950 39.000 -0.084 0.000 1.188 90 F HN 0.039 nan 8.300 nan 0.000 0.464 91 V N 6.836 126.520 119.914 -0.383 0.000 2.407 91 V HA 0.457 4.580 4.120 0.004 0.000 0.278 91 V C -0.384 175.565 176.094 -0.242 0.000 1.037 91 V CA -0.712 61.499 62.300 -0.149 0.000 0.900 91 V CB 1.259 33.049 31.823 -0.054 0.000 0.983 91 V HN 0.498 nan 8.190 nan 0.000 0.459 92 V N 3.246 123.144 119.914 -0.028 0.000 2.555 92 V HA 0.364 4.487 4.120 0.004 0.000 0.302 92 V C -0.241 175.864 176.094 0.017 0.000 1.038 92 V CA -0.698 61.611 62.300 0.015 0.000 0.887 92 V CB 2.065 33.960 31.823 0.120 0.000 0.991 92 V HN 0.889 nan 8.190 nan 0.000 0.434 93 D N 2.762 123.168 120.400 0.010 0.000 2.359 93 D HA 0.125 4.768 4.640 0.004 0.000 0.250 93 D C 1.119 177.430 176.300 0.019 0.000 1.264 93 D CA 0.205 54.210 54.000 0.009 0.000 0.911 93 D CB 1.341 42.145 40.800 0.007 0.000 1.056 93 D HN 0.499 nan 8.370 nan 0.000 0.499 94 S N 3.187 118.896 115.700 0.015 0.000 2.507 94 S HA -0.147 4.325 4.470 0.004 0.000 0.235 94 S C 1.533 176.139 174.600 0.010 0.000 0.988 94 S CA 0.275 58.484 58.200 0.016 0.000 0.944 94 S CB -0.052 63.155 63.200 0.012 0.000 0.762 94 S HN 0.543 nan 8.310 nan 0.000 0.526 95 N N 1.623 120.327 118.700 0.007 0.000 2.412 95 N HA -0.032 4.710 4.740 0.004 0.000 0.184 95 N C -0.237 175.279 175.510 0.009 0.000 1.101 95 N CA 0.341 53.394 53.050 0.005 0.000 0.881 95 N CB 0.146 38.633 38.487 0.001 0.000 0.969 95 N HN 0.027 nan 8.380 nan 0.000 0.459 96 D N 0.073 120.481 120.400 0.014 0.000 2.564 96 D HA 0.190 4.833 4.640 0.004 0.000 0.226 96 D C 0.645 176.957 176.300 0.021 0.000 1.149 96 D CA -0.144 53.867 54.000 0.018 0.000 0.994 96 D CB 0.093 40.906 40.800 0.022 0.000 1.029 96 D HN 0.130 nan 8.370 nan 0.000 0.517 97 R N 0.730 121.239 120.500 0.016 0.000 2.148 97 R HA -0.037 4.306 4.340 0.004 0.000 0.227 97 R C 1.660 177.969 176.300 0.016 0.000 1.103 97 R CA 0.886 56.995 56.100 0.015 0.000 0.983 97 R CB 0.307 30.613 30.300 0.010 0.000 0.874 97 R HN 0.411 nan 8.270 nan 0.000 0.451 98 E N 0.255 120.464 120.200 0.015 0.000 2.153 98 E HA -0.146 4.207 4.350 0.004 0.000 0.194 98 E C 1.312 177.924 176.600 0.020 0.000 0.988 98 E CA 0.894 57.303 56.400 0.015 0.000 0.811 98 E CB 0.136 29.843 29.700 0.013 0.000 0.746 98 E HN 0.283 nan 8.360 nan 0.000 0.466 99 R N 0.147 120.663 120.500 0.027 0.000 2.508 99 R HA 0.123 4.466 4.340 0.004 0.000 0.300 99 R C 1.859 178.191 176.300 0.053 0.000 0.970 99 R CA -0.086 56.037 56.100 0.038 0.000 1.102 99 R CB 0.636 30.960 30.300 0.041 0.000 1.246 99 R HN -0.021 nan 8.270 nan 0.000 0.539 100 V N 1.573 121.514 119.914 0.045 0.000 2.343 100 V HA -0.275 3.848 4.120 0.004 0.000 0.247 100 V C 1.774 177.896 176.094 0.047 0.000 1.051 100 V CA 2.291 64.623 62.300 0.053 0.000 1.036 100 V CB -0.261 31.584 31.823 0.036 0.000 0.654 100 V HN 0.325 nan 8.190 nan 0.000 0.451 101 N N 0.055 118.772 118.700 0.029 0.000 2.188 101 N HA -0.206 4.536 4.740 0.004 0.000 0.184 101 N C 1.885 177.412 175.510 0.028 0.000 1.018 101 N CA 1.858 54.918 53.050 0.017 0.000 0.858 101 N CB -0.271 38.220 38.487 0.007 0.000 0.989 101 N HN 0.677 nan 8.380 nan 0.000 0.426 102 E N -0.302 119.923 120.200 0.042 0.000 2.085 102 E HA -0.211 4.141 4.350 0.004 0.000 0.194 102 E C 1.793 178.456 176.600 0.104 0.000 0.994 102 E CA 1.205 57.638 56.400 0.055 0.000 0.801 102 E CB -0.240 29.490 29.700 0.049 0.000 0.743 102 E HN 0.464 nan 8.360 nan 0.000 0.453 103 A N 1.727 124.636 122.820 0.149 0.000 1.883 103 A HA -0.247 4.075 4.320 0.004 0.000 0.217 103 A C 2.241 179.929 177.584 0.173 0.000 1.186 103 A CA 1.769 53.980 52.037 0.288 0.000 0.624 103 A CB -0.733 18.460 19.000 0.321 0.000 0.822 103 A HN 0.292 nan 8.150 nan 0.000 0.444 104 R N -0.077 120.451 120.500 0.046 0.000 2.094 104 R HA -0.227 4.115 4.340 0.004 0.000 0.239 104 R C 2.071 178.327 176.300 -0.073 0.000 1.137 104 R CA 2.142 58.200 56.100 -0.071 0.000 0.943 104 R CB -0.385 29.879 30.300 -0.060 0.000 0.850 104 R HN 0.717 nan 8.270 nan 0.000 0.433 105 E N -0.273 119.919 120.200 -0.013 0.000 2.077 105 E HA -0.187 4.165 4.350 0.004 0.000 0.193 105 E C 2.051 178.660 176.600 0.015 0.000 0.989 105 E CA 1.210 57.606 56.400 -0.008 0.000 0.800 105 E CB 0.010 29.713 29.700 0.005 0.000 0.746 105 E HN 0.396 nan 8.360 nan 0.000 0.452 106 E N 0.732 120.980 120.200 0.080 0.000 2.072 106 E HA -0.179 4.174 4.350 0.004 0.000 0.191 106 E C 2.242 178.952 176.600 0.184 0.000 0.985 106 E CA 0.533 57.041 56.400 0.179 0.000 0.801 106 E CB -0.326 29.571 29.700 0.329 0.000 0.750 106 E HN 0.160 nan 8.360 nan 0.000 0.452 107 L N 0.834 122.012 121.223 -0.074 0.000 1.989 107 L HA -0.195 4.147 4.340 0.004 0.000 0.211 107 L C 2.227 178.964 176.870 -0.222 0.000 1.071 107 L CA 1.773 56.343 54.840 -0.451 0.000 0.749 107 L CB -0.548 40.900 42.059 -1.019 0.000 0.890 107 L HN 0.040 nan 8.230 nan 0.000 0.431 108 M N -0.668 118.828 119.600 -0.173 0.000 2.108 108 M HA -0.193 4.290 4.480 0.004 0.000 0.261 108 M C 2.447 178.713 176.300 -0.057 0.000 1.066 108 M CA 1.589 56.818 55.300 -0.118 0.000 1.107 108 M CB -1.282 31.258 32.600 -0.100 0.000 1.356 108 M HN 0.294 nan 8.290 nan 0.000 0.406 109 R N -0.423 120.071 120.500 -0.010 0.000 2.091 109 R HA -0.173 4.169 4.340 0.004 0.000 0.238 109 R C 2.296 178.627 176.300 0.052 0.000 1.136 109 R CA 1.859 57.978 56.100 0.033 0.000 0.959 109 R CB -0.463 29.875 30.300 0.063 0.000 0.856 109 R HN 0.396 nan 8.270 nan 0.000 0.437 110 M N 0.662 120.309 119.600 0.078 0.000 2.132 110 M HA -0.127 4.355 4.480 0.004 0.000 0.263 110 M C 1.708 177.910 176.300 -0.163 0.000 1.065 110 M CA 1.628 56.935 55.300 0.012 0.000 1.122 110 M CB 0.083 32.750 32.600 0.111 0.000 1.365 110 M HN 0.127 nan 8.290 nan 0.000 0.411 111 L N 0.206 121.355 121.223 -0.124 0.000 2.456 111 L HA -0.044 4.298 4.340 0.004 0.000 0.224 111 L C 2.382 179.196 176.870 -0.093 0.000 1.148 111 L CA 0.552 55.316 54.840 -0.128 0.000 0.825 111 L CB -0.792 41.194 42.059 -0.121 0.000 0.937 111 L HN 0.404 nan 8.230 nan 0.000 0.450 112 A N -1.120 121.659 122.820 -0.069 0.000 2.208 112 A HA 0.017 4.340 4.320 0.004 0.000 0.209 112 A C 0.797 178.359 177.584 -0.037 0.000 1.161 112 A CA 0.194 52.207 52.037 -0.040 0.000 0.782 112 A CB -0.112 18.877 19.000 -0.018 0.000 0.816 112 A HN 0.199 nan 8.150 nan 0.000 0.477 113 E N 0.995 121.150 120.200 -0.075 0.000 2.259 113 E HA 0.067 4.420 4.350 0.004 0.000 0.281 113 E C -0.366 176.195 176.600 -0.064 0.000 1.037 113 E CA -0.303 56.064 56.400 -0.055 0.000 0.854 113 E CB 0.790 30.424 29.700 -0.109 0.000 1.051 113 E HN 0.310 nan 8.360 nan 0.000 0.409 114 D N 2.587 122.980 120.400 -0.012 0.000 2.218 114 D HA -0.150 4.492 4.640 0.004 0.000 0.204 114 D C 1.059 177.354 176.300 -0.008 0.000 0.976 114 D CA 1.031 55.025 54.000 -0.011 0.000 0.853 114 D CB 0.392 41.194 40.800 0.003 0.000 0.939 114 D HN 0.539 nan 8.370 nan 0.000 0.481 115 E N 0.053 120.263 120.200 0.017 0.000 2.265 115 E HA -0.094 4.259 4.350 0.004 0.000 0.196 115 E C 1.468 178.057 176.600 -0.020 0.000 0.996 115 E CA 0.428 56.850 56.400 0.036 0.000 0.832 115 E CB 0.137 29.921 29.700 0.141 0.000 0.756 115 E HN 0.298 nan 8.360 nan 0.000 0.491 116 L N 1.226 122.384 121.223 -0.107 0.000 2.741 116 L HA 0.126 4.469 4.340 0.004 0.000 0.237 116 L C 2.006 178.830 176.870 -0.075 0.000 1.178 116 L CA -0.387 54.370 54.840 -0.139 0.000 0.973 116 L CB 0.009 41.881 42.059 -0.313 0.000 1.255 116 L HN 0.057 nan 8.230 nan 0.000 0.498 117 R N -0.165 120.308 120.500 -0.044 0.000 2.105 117 R HA -0.172 4.170 4.340 0.004 0.000 0.239 117 R C 0.395 176.696 176.300 0.002 0.000 1.135 117 R CA 1.698 57.786 56.100 -0.019 0.000 0.967 117 R CB -0.611 29.680 30.300 -0.015 0.000 0.861 117 R HN 0.252 nan 8.270 nan 0.000 0.442 118 D N 0.934 121.335 120.400 0.001 0.000 2.349 118 D HA 0.216 4.859 4.640 0.004 0.000 0.214 118 D C 0.007 176.319 176.300 0.019 0.000 1.063 118 D CA 0.497 54.505 54.000 0.012 0.000 0.847 118 D CB 0.466 41.270 40.800 0.006 0.000 0.933 118 D HN 0.372 nan 8.370 nan 0.000 0.513 119 A N 0.996 123.826 122.820 0.016 0.000 2.454 119 A HA 0.345 4.668 4.320 0.004 0.000 0.260 119 A C 0.573 178.201 177.584 0.074 0.000 1.106 119 A CA -0.308 51.748 52.037 0.031 0.000 0.780 119 A CB 0.507 19.512 19.000 0.009 0.000 1.044 119 A HN -0.039 nan 8.150 nan 0.000 0.498 120 V N 2.648 122.622 119.914 0.099 0.000 3.003 120 V HA 0.249 4.371 4.120 0.004 0.000 0.305 120 V C 0.140 176.409 176.094 0.291 0.000 1.078 120 V CA -0.262 62.165 62.300 0.211 0.000 1.083 120 V CB 1.265 33.163 31.823 0.126 0.000 1.039 120 V HN 0.787 nan 8.190 nan 0.000 0.481 121 L N 4.537 126.006 121.223 0.410 0.000 2.319 121 L HA 0.612 4.954 4.340 0.004 0.000 0.281 121 L C -0.890 176.091 176.870 0.184 0.000 1.005 121 L CA -0.271 54.719 54.840 0.251 0.000 0.828 121 L CB 1.341 43.490 42.059 0.150 0.000 1.227 121 L HN 0.594 nan 8.230 nan 0.000 0.415 122 L N 6.546 127.826 121.223 0.096 0.000 2.272 122 L HA 0.599 4.941 4.340 0.004 0.000 0.289 122 L C -1.021 175.741 176.870 -0.181 0.000 1.032 122 L CA -0.184 54.572 54.840 -0.140 0.000 0.810 122 L CB 1.586 43.551 42.059 -0.157 0.000 1.205 122 L HN 0.413 nan 8.230 nan 0.000 0.422 123 V N 6.200 126.037 119.914 -0.130 0.000 2.350 123 V HA 0.343 4.466 4.120 0.004 0.000 0.276 123 V C -0.374 175.727 176.094 0.011 0.000 1.028 123 V CA -0.339 61.948 62.300 -0.021 0.000 0.860 123 V CB 0.827 32.667 31.823 0.028 0.000 0.990 123 V HN 0.467 nan 8.190 nan 0.000 0.453 124 F N 3.521 123.496 119.950 0.041 0.000 2.390 124 F HA 0.557 5.086 4.527 0.003 0.000 0.361 124 F C 0.783 176.584 175.800 0.002 0.000 1.124 124 F CA -1.341 56.663 58.000 0.007 0.000 1.149 124 F CB 1.257 40.246 39.000 -0.018 0.000 1.160 124 F HN 0.530 nan 8.300 nan 0.000 0.501 125 A N 4.281 127.221 122.820 0.200 0.000 2.807 125 A HA 0.296 4.618 4.320 0.004 0.000 0.307 125 A C 0.332 177.945 177.584 0.047 0.000 1.532 125 A CA -0.388 51.707 52.037 0.096 0.000 1.215 125 A CB -0.778 18.258 19.000 0.060 0.000 1.127 125 A HN 0.671 nan 8.150 nan 0.000 0.543 126 N N 1.192 119.910 118.700 0.031 0.000 2.434 126 N HA 0.270 5.012 4.740 0.004 0.000 0.266 126 N C 0.064 175.558 175.510 -0.026 0.000 1.223 126 N CA -0.085 52.949 53.050 -0.026 0.000 0.972 126 N CB 0.284 38.748 38.487 -0.038 0.000 1.207 126 N HN 0.489 nan 8.380 nan 0.000 0.525 127 K N -0.129 120.244 120.400 -0.045 0.000 3.117 127 K HA -0.188 4.135 4.320 0.004 0.000 0.269 127 K C 0.010 176.593 176.600 -0.027 0.000 1.098 127 K CA 0.188 56.454 56.287 -0.035 0.000 0.785 127 K CB -1.162 31.325 32.500 -0.023 0.000 1.242 127 K HN 0.590 nan 8.250 nan 0.000 0.491 128 Q N 0.852 120.632 119.800 -0.033 0.000 2.364 128 Q HA -0.145 4.198 4.340 0.004 0.000 0.207 128 Q C 1.664 177.650 176.000 -0.024 0.000 0.970 128 Q CA 1.857 57.645 55.803 -0.025 0.000 0.888 128 Q CB -0.055 28.666 28.738 -0.028 0.000 0.951 128 Q HN 0.670 nan 8.270 nan 0.000 0.469 129 D N -0.483 119.899 120.400 -0.030 0.000 2.269 129 D HA -0.116 4.526 4.640 0.004 0.000 0.208 129 D C 0.613 176.902 176.300 -0.019 0.000 0.963 129 D CA 0.151 54.135 54.000 -0.026 0.000 0.864 129 D CB -0.076 40.705 40.800 -0.032 0.000 0.936 129 D HN 0.196 nan 8.370 nan 0.000 0.505 130 L N 2.195 123.408 121.223 -0.017 0.000 2.380 130 L HA 0.220 4.562 4.340 0.004 0.000 0.273 130 L C -1.927 174.937 176.870 -0.009 0.000 1.138 130 L CA -1.866 52.967 54.840 -0.012 0.000 0.832 130 L CB 0.476 42.529 42.059 -0.011 0.000 1.124 130 L HN -0.158 nan 8.230 nan 0.000 0.454 131 P HA -0.111 nan 4.420 nan 0.000 0.262 131 P C 0.208 177.505 177.300 -0.004 0.000 1.182 131 P CA 0.351 63.447 63.100 -0.006 0.000 0.761 131 P CB 0.410 32.107 31.700 -0.005 0.000 0.795 132 N N 0.153 118.851 118.700 -0.003 0.000 2.753 132 N HA -0.231 4.512 4.740 0.004 0.000 0.251 132 N C -0.111 175.398 175.510 -0.001 0.000 1.097 132 N CA 0.266 53.315 53.050 -0.002 0.000 0.786 132 N CB -0.785 37.702 38.487 -0.001 0.000 1.137 132 N HN 0.657 nan 8.380 nan 0.000 0.566 133 A N 0.987 123.806 122.820 -0.002 0.000 2.565 133 A HA 0.202 4.525 4.320 0.004 0.000 0.237 133 A C 0.970 178.555 177.584 0.001 0.000 1.053 133 A CA 0.351 52.388 52.037 -0.001 0.000 0.755 133 A CB 0.169 19.167 19.000 -0.004 0.000 0.980 133 A HN 0.404 nan 8.150 nan 0.000 0.506 134 M N 3.106 122.709 119.600 0.005 0.000 2.252 134 M HA 0.007 4.489 4.480 0.004 0.000 0.348 134 M C 0.796 177.099 176.300 0.005 0.000 1.334 134 M CA -0.090 55.213 55.300 0.006 0.000 1.071 134 M CB -0.068 32.537 32.600 0.009 0.000 1.763 134 M HN 0.911 nan 8.290 nan 0.000 0.452 135 N N 2.905 121.607 118.700 0.004 0.000 2.347 135 N HA 0.283 5.026 4.740 0.004 0.000 0.253 135 N C 0.644 176.156 175.510 0.003 0.000 1.274 135 N CA -0.032 53.020 53.050 0.002 0.000 0.941 135 N CB 0.268 38.755 38.487 0.001 0.000 1.200 135 N HN 0.669 nan 8.380 nan 0.000 0.514 136 A N -0.023 122.797 122.820 -0.000 0.000 1.940 136 A HA -0.069 4.254 4.320 0.004 0.000 0.219 136 A C 2.190 179.771 177.584 -0.005 0.000 1.176 136 A CA 2.348 54.381 52.037 -0.006 0.000 0.631 136 A CB -1.522 17.465 19.000 -0.022 0.000 0.814 136 A HN 0.899 nan 8.150 nan 0.000 0.446 137 A N -0.406 122.416 122.820 0.002 0.000 1.883 137 A HA -0.215 4.107 4.320 0.004 0.000 0.217 137 A C 2.052 179.645 177.584 0.016 0.000 1.186 137 A CA 1.915 53.962 52.037 0.017 0.000 0.624 137 A CB -0.585 18.426 19.000 0.020 0.000 0.822 137 A HN 0.682 nan 8.150 nan 0.000 0.444 138 E N -0.404 119.801 120.200 0.008 0.000 2.051 138 E HA -0.166 4.187 4.350 0.004 0.000 0.192 138 E C 1.885 178.483 176.600 -0.004 0.000 0.991 138 E CA 1.274 57.677 56.400 0.005 0.000 0.799 138 E CB -0.141 29.562 29.700 0.005 0.000 0.748 138 E HN 0.519 nan 8.360 nan 0.000 0.449 139 I N 1.212 121.779 120.570 -0.005 0.000 2.226 139 I HA -0.229 3.944 4.170 0.004 0.000 0.245 139 I C 2.360 178.445 176.117 -0.053 0.000 1.100 139 I CA 1.400 62.691 61.300 -0.014 0.000 1.374 139 I CB -1.510 36.493 38.000 0.005 0.000 1.057 139 I HN 0.217 nan 8.210 nan 0.000 0.413 140 T N 0.411 114.929 114.554 -0.059 0.000 2.665 140 T HA -0.266 4.087 4.350 0.004 0.000 0.268 140 T C 1.632 176.265 174.700 -0.111 0.000 1.035 140 T CA 2.193 64.219 62.100 -0.124 0.000 1.151 140 T CB -0.394 68.445 68.868 -0.048 0.000 0.862 140 T HN 0.355 nan 8.240 nan 0.000 0.438 141 D N 0.433 120.816 120.400 -0.028 0.000 2.123 141 D HA -0.026 4.616 4.640 0.004 0.000 0.200 141 D C 2.183 178.462 176.300 -0.035 0.000 0.976 141 D CA 0.929 54.926 54.000 -0.004 0.000 0.831 141 D CB 0.034 40.845 40.800 0.019 0.000 0.974 141 D HN 0.241 nan 8.370 nan 0.000 0.469 142 K N -0.329 120.049 120.400 -0.036 0.000 2.288 142 K HA 0.027 4.350 4.320 0.004 0.000 0.201 142 K C 1.797 178.361 176.600 -0.060 0.000 1.048 142 K CA 0.446 56.712 56.287 -0.035 0.000 0.956 142 K CB 0.152 32.643 32.500 -0.015 0.000 0.746 142 K HN 0.300 nan 8.250 nan 0.000 0.461 143 L N -0.108 121.055 121.223 -0.101 0.000 2.558 143 L HA 0.102 4.444 4.340 0.004 0.000 0.225 143 L C 0.897 177.642 176.870 -0.208 0.000 1.128 143 L CA 0.190 54.935 54.840 -0.157 0.000 0.868 143 L CB -0.191 41.748 42.059 -0.200 0.000 1.006 143 L HN 0.317 nan 8.230 nan 0.000 0.454 144 G N 0.815 109.507 108.800 -0.180 0.000 2.295 144 G HA2 -0.284 3.679 3.960 0.004 0.000 0.287 144 G HA3 -0.284 3.679 3.960 0.004 0.000 0.287 144 G C 0.822 175.535 174.900 -0.312 0.000 1.055 144 G CA 0.274 45.269 45.100 -0.175 0.000 0.922 144 G HN 0.335 nan 8.290 nan 0.000 0.503 145 L N -0.908 119.997 121.223 -0.531 0.000 2.131 145 L HA -0.083 4.260 4.340 0.004 0.000 0.210 145 L C 2.627 178.886 176.870 -1.019 0.000 1.092 145 L CA 1.278 55.476 54.840 -1.070 0.000 0.759 145 L CB -0.438 40.618 42.059 -1.673 0.000 0.903 145 L HN 0.396 nan 8.230 nan 0.000 0.435 146 H N -0.316 118.560 119.070 -0.323 0.000 2.456 146 H HA -0.102 4.457 4.556 0.004 0.000 0.296 146 H C 2.500 177.833 175.328 0.008 0.000 1.079 146 H CA 1.570 57.649 56.048 0.052 0.000 1.322 146 H CB -0.045 29.776 29.762 0.098 0.000 1.388 146 H HN 0.422 nan 8.280 nan 0.000 0.538 147 S N 0.743 116.439 115.700 -0.007 0.000 2.547 147 S HA -0.039 4.433 4.470 0.004 0.000 0.235 147 S C 1.091 175.672 174.600 -0.032 0.000 0.980 147 S CA 0.076 58.266 58.200 -0.017 0.000 0.941 147 S CB -0.696 62.474 63.200 -0.049 0.000 0.763 147 S HN 0.208 nan 8.310 nan 0.000 0.532 148 L N 2.429 123.605 121.223 -0.078 0.000 2.387 148 L HA 0.376 4.719 4.340 0.004 0.000 0.267 148 L C 1.284 178.232 176.870 0.131 0.000 1.197 148 L CA -0.558 54.273 54.840 -0.017 0.000 1.070 148 L CB 0.130 42.090 42.059 -0.165 0.000 1.349 148 L HN 0.123 nan 8.230 nan 0.000 0.422 149 R N 0.328 120.816 120.500 -0.021 0.000 2.300 149 R HA 0.097 4.440 4.340 0.004 0.000 0.199 149 R C 0.491 176.557 176.300 -0.389 0.000 0.920 149 R CA 0.401 56.379 56.100 -0.204 0.000 1.046 149 R CB 0.227 30.297 30.300 -0.383 0.000 0.984 149 R HN 0.630 nan 8.270 nan 0.000 0.493 150 H N -0.293 118.837 119.070 0.101 0.000 2.510 150 H HA 0.336 4.895 4.556 0.005 0.000 0.266 150 H C -0.273 175.107 175.328 0.087 0.000 1.146 150 H CA -0.140 55.953 56.048 0.075 0.000 0.993 150 H CB 0.982 30.772 29.762 0.046 0.000 1.727 150 H HN -0.042 nan 8.280 nan 0.000 0.590 151 R N 1.264 121.879 120.500 0.193 0.000 2.535 151 R HA 0.165 4.507 4.340 0.004 0.000 0.274 151 R C -1.393 175.064 176.300 0.262 0.000 1.090 151 R CA -0.737 55.484 56.100 0.202 0.000 0.930 151 R CB 1.373 31.785 30.300 0.186 0.000 1.223 151 R HN -0.032 nan 8.270 nan 0.000 0.441 152 N N 4.810 123.651 118.700 0.235 0.000 2.452 152 N HA 0.120 4.862 4.740 0.004 0.000 0.266 152 N C -0.851 174.954 175.510 0.492 0.000 1.209 152 N CA 0.332 53.557 53.050 0.293 0.000 0.929 152 N CB 0.391 39.034 38.487 0.260 0.000 1.063 152 N HN 0.437 nan 8.380 nan 0.000 0.472 153 W N 2.544 123.992 121.300 0.247 0.000 2.962 153 W HA 0.599 5.263 4.660 0.006 0.000 0.341 153 W C -1.754 174.617 176.519 -0.247 0.000 1.155 153 W CA -0.977 56.376 57.345 0.013 0.000 1.165 153 W CB 0.630 30.047 29.460 -0.072 0.000 1.435 153 W HN 0.371 nan 8.180 nan 0.000 0.546 154 Y N 2.344 122.328 120.300 -0.526 0.000 2.482 154 Y HA 0.553 5.104 4.550 0.003 0.000 0.334 154 Y C -1.514 174.170 175.900 -0.359 0.000 1.091 154 Y CA -1.229 56.376 58.100 -0.826 0.000 1.027 154 Y CB 1.973 39.211 38.460 -2.038 0.000 1.306 154 Y HN 0.518 nan 8.280 nan 0.000 0.446 155 I N 5.226 125.543 120.570 -0.422 0.000 2.377 155 I HA 0.464 4.636 4.170 0.004 0.000 0.293 155 I C -1.424 174.553 176.117 -0.233 0.000 0.987 155 I CA -0.576 60.609 61.300 -0.190 0.000 1.185 155 I CB 1.275 39.244 38.000 -0.052 0.000 1.341 155 I HN 0.742 nan 8.210 nan 0.000 0.455 156 Q N 6.420 126.247 119.800 0.044 0.000 2.290 156 Q HA 0.587 4.929 4.340 0.004 0.000 0.269 156 Q C -1.181 174.934 176.000 0.192 0.000 1.016 156 Q CA -0.529 55.384 55.803 0.183 0.000 0.754 156 Q CB 1.940 30.929 28.738 0.418 0.000 1.247 156 Q HN 0.743 nan 8.270 nan 0.000 0.451 157 A N 3.243 126.113 122.820 0.083 0.000 2.488 157 A HA 0.581 4.903 4.320 0.004 0.000 0.249 157 A C -0.007 177.576 177.584 -0.001 0.000 1.083 157 A CA 0.628 52.689 52.037 0.040 0.000 0.768 157 A CB -0.053 18.954 19.000 0.012 0.000 1.017 157 A HN 0.847 nan 8.150 nan 0.000 0.496 158 T N -1.419 113.101 114.554 -0.057 0.000 2.896 158 T HA 0.533 4.885 4.350 0.004 0.000 0.297 158 T C -0.828 173.789 174.700 -0.139 0.000 1.108 158 T CA -0.662 61.337 62.100 -0.169 0.000 1.004 158 T CB 1.319 69.937 68.868 -0.417 0.000 1.159 158 T HN 1.328 nan 8.240 nan 0.000 0.499 159 C N 2.088 121.292 119.300 -0.160 0.000 2.407 159 C HA 0.798 5.260 4.460 0.004 0.000 0.328 159 C C 1.730 176.622 174.990 -0.165 0.000 1.137 159 C CA 0.085 59.025 59.018 -0.130 0.000 1.390 159 C CB -0.640 27.043 27.740 -0.094 0.000 1.989 159 C HN 1.177 nan 8.230 nan 0.000 0.432 160 A N 3.722 126.443 122.820 -0.165 0.000 1.972 160 A HA -0.100 4.222 4.320 0.004 0.000 0.219 160 A C 2.161 179.673 177.584 -0.121 0.000 1.169 160 A CA 2.594 54.530 52.037 -0.168 0.000 0.635 160 A CB -0.721 18.199 19.000 -0.134 0.000 0.810 160 A HN 1.162 nan 8.150 nan 0.000 0.446 161 T N -1.934 112.565 114.554 -0.092 0.000 2.857 161 T HA -0.112 4.241 4.350 0.004 0.000 0.266 161 T C 1.983 176.638 174.700 -0.075 0.000 1.048 161 T CA 1.781 63.840 62.100 -0.068 0.000 1.139 161 T CB -0.637 68.201 68.868 -0.050 0.000 0.874 161 T HN 0.675 nan 8.240 nan 0.000 0.455 162 S N 0.498 116.144 115.700 -0.089 0.000 2.478 162 S HA 0.430 4.903 4.470 0.004 0.000 0.222 162 S C 2.079 176.598 174.600 -0.134 0.000 1.008 162 S CA 0.569 58.713 58.200 -0.093 0.000 0.928 162 S CB -0.525 62.627 63.200 -0.081 0.000 0.781 162 S HN 1.229 nan 8.310 nan 0.000 0.518 163 G N 1.088 109.786 108.800 -0.170 0.000 2.176 163 G HA2 -0.209 3.753 3.960 0.004 0.000 0.253 163 G HA3 -0.209 3.753 3.960 0.004 0.000 0.253 163 G C -0.444 174.295 174.900 -0.269 0.000 0.979 163 G CA 0.055 45.007 45.100 -0.248 0.000 0.641 163 G HN 0.547 nan 8.290 nan 0.000 0.530 164 D N 0.423 120.707 120.400 -0.193 0.000 2.488 164 D HA 0.433 5.075 4.640 0.004 0.000 0.238 164 D C 1.497 177.696 176.300 -0.168 0.000 1.138 164 D CA 1.979 55.887 54.000 -0.153 0.000 0.873 164 D CB 0.547 41.286 40.800 -0.101 0.000 1.183 164 D HN 1.262 nan 8.370 nan 0.000 0.458 165 G N 1.610 110.342 108.800 -0.114 0.000 2.320 165 G HA2 -0.331 3.632 3.960 0.004 0.000 0.242 165 G HA3 -0.331 3.632 3.960 0.004 0.000 0.242 165 G C 1.304 176.159 174.900 -0.076 0.000 1.033 165 G CA 0.343 45.403 45.100 -0.067 0.000 0.620 165 G HN 0.482 nan 8.290 nan 0.000 0.517 166 L N -0.386 120.699 121.223 -0.230 0.000 2.017 166 L HA -0.067 4.275 4.340 0.004 0.000 0.208 166 L C 2.642 179.542 176.870 0.050 0.000 1.073 166 L CA 2.074 56.772 54.840 -0.236 0.000 0.745 166 L CB -0.683 41.182 42.059 -0.322 0.000 0.894 166 L HN 0.498 nan 8.230 nan 0.000 0.432 167 Y N -0.065 120.161 120.300 -0.123 0.000 2.242 167 Y HA -0.277 4.275 4.550 0.003 0.000 0.291 167 Y C 2.744 178.600 175.900 -0.074 0.000 1.137 167 Y CA 0.787 58.773 58.100 -0.189 0.000 1.181 167 Y CB 0.005 38.452 38.460 -0.022 0.000 0.989 167 Y HN 0.301 nan 8.280 nan 0.000 0.527 168 E N 0.374 120.695 120.200 0.201 0.000 2.150 168 E HA -0.141 4.212 4.350 0.004 0.000 0.193 168 E C 2.423 179.136 176.600 0.188 0.000 0.985 168 E CA 0.983 57.497 56.400 0.190 0.000 0.814 168 E CB -0.328 29.486 29.700 0.190 0.000 0.752 168 E HN 0.434 nan 8.360 nan 0.000 0.466 169 G N 1.167 110.123 108.800 0.261 0.000 2.440 169 G HA2 -0.261 3.702 3.960 0.004 0.000 0.218 169 G HA3 -0.261 3.702 3.960 0.004 0.000 0.218 169 G C 1.528 176.495 174.900 0.112 0.000 1.154 169 G CA 0.871 46.138 45.100 0.279 0.000 0.767 169 G HN 0.231 nan 8.290 nan 0.000 0.552 170 L N 0.346 121.539 121.223 -0.050 0.000 2.093 170 L HA -0.034 4.309 4.340 0.004 0.000 0.208 170 L C 2.511 179.378 176.870 -0.005 0.000 1.085 170 L CA 0.926 55.582 54.840 -0.306 0.000 0.755 170 L CB -0.450 41.073 42.059 -0.895 0.000 0.904 170 L HN 0.097 nan 8.230 nan 0.000 0.435 171 D N -0.399 120.069 120.400 0.113 0.000 2.116 171 D HA -0.260 4.382 4.640 0.004 0.000 0.193 171 D C 1.693 178.056 176.300 0.107 0.000 0.998 171 D CA 1.380 55.498 54.000 0.198 0.000 0.836 171 D CB -0.291 40.617 40.800 0.180 0.000 0.951 171 D HN 0.418 nan 8.370 nan 0.000 0.449 172 W N 1.465 122.684 121.300 -0.135 0.000 2.379 172 W HA -0.075 4.587 4.660 0.003 0.000 0.307 172 W C 2.164 178.610 176.519 -0.122 0.000 1.200 172 W CA 1.021 58.206 57.345 -0.267 0.000 1.297 172 W CB -0.514 28.588 29.460 -0.595 0.000 1.140 172 W HN -0.097 nan 8.180 nan 0.000 0.507 173 L N 0.297 121.529 121.223 0.015 0.000 2.042 173 L HA -0.308 4.034 4.340 0.004 0.000 0.210 173 L C 2.595 179.449 176.870 -0.027 0.000 1.076 173 L CA 1.804 56.602 54.840 -0.069 0.000 0.749 173 L CB -1.159 40.982 42.059 0.137 0.000 0.893 173 L HN -0.081 nan 8.230 nan 0.000 0.432 174 S N -0.061 115.719 115.700 0.132 0.000 2.359 174 S HA -0.165 4.307 4.470 0.004 0.000 0.224 174 S C 1.712 176.276 174.600 -0.060 0.000 1.035 174 S CA 1.430 59.709 58.200 0.131 0.000 1.018 174 S CB -0.388 62.948 63.200 0.226 0.000 0.876 174 S HN 0.461 nan 8.310 nan 0.000 0.448 175 N N 1.244 119.853 118.700 -0.151 0.000 2.166 175 N HA -0.069 4.674 4.740 0.004 0.000 0.186 175 N C 1.820 177.157 175.510 -0.288 0.000 1.019 175 N CA 0.895 53.820 53.050 -0.209 0.000 0.856 175 N CB -0.413 37.936 38.487 -0.230 0.000 0.993 175 N HN 0.371 nan 8.380 nan 0.000 0.426 176 Q N 0.657 120.176 119.800 -0.468 0.000 2.084 176 Q HA -0.065 4.278 4.340 0.004 0.000 0.202 176 Q C 2.227 178.082 176.000 -0.242 0.000 0.978 176 Q CA 0.621 56.155 55.803 -0.449 0.000 0.844 176 Q CB -0.788 27.524 28.738 -0.710 0.000 0.898 176 Q HN 0.314 nan 8.270 nan 0.000 0.426 177 L N 0.967 122.080 121.223 -0.183 0.000 1.976 177 L HA -0.161 4.182 4.340 0.004 0.000 0.209 177 L C 2.595 179.400 176.870 -0.108 0.000 1.071 177 L CA 1.892 56.660 54.840 -0.120 0.000 0.746 177 L CB -0.456 41.538 42.059 -0.108 0.000 0.890 177 L HN 0.088 nan 8.230 nan 0.000 0.432 178 R N -0.494 119.942 120.500 -0.107 0.000 2.133 178 R HA -0.199 4.143 4.340 0.004 0.000 0.247 178 R C 1.459 177.710 176.300 -0.083 0.000 1.151 178 R CA 1.837 57.885 56.100 -0.087 0.000 0.971 178 R CB -0.249 30.003 30.300 -0.081 0.000 0.866 178 R HN 0.474 nan 8.270 nan 0.000 0.447 179 N N 0.555 119.194 118.700 -0.101 0.000 2.461 179 N HA -0.050 4.693 4.740 0.004 0.000 0.188 179 N C -0.137 175.331 175.510 -0.070 0.000 1.134 179 N CA 0.390 53.389 53.050 -0.086 0.000 0.878 179 N CB 0.480 38.906 38.487 -0.103 0.000 0.972 179 N HN 0.559 nan 8.380 nan 0.000 0.456 180 Q N 0.000 119.758 119.800 -0.070 0.000 2.315 180 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 180 Q CA 0.000 55.771 55.803 -0.053 0.000 1.022 180 Q CB 0.000 28.705 28.738 -0.054 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481