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 1rj4_1_A DATA FIRST_RESID 1 DATA SEQUENCE NNLVETTcKN TPNYQLcLKT LLSDKRSATG DITTLALIMV DAIKAKANQA DATA SEQUENCE AVTISKLRHS NPPAAWKGPL KNcAFSYKVI LTASLPEAIE ALTKGDPKFA DATA SEQUENCE EDGMVGSSGD AQEcEEYFKG SKSPFSALNI AVHELSDVGR AIVRNLL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.519 175.510 0.015 0.000 1.280 1 N CA 0.000 53.057 53.050 0.011 0.000 0.885 1 N CB 0.000 38.492 38.487 0.009 0.000 1.341 2 N N 2.966 121.677 118.700 0.019 0.000 2.467 2 N HA 0.136 4.880 4.740 0.007 0.000 0.278 2 N C 1.006 176.535 175.510 0.030 0.000 1.306 2 N CA -0.438 52.628 53.050 0.027 0.000 0.905 2 N CB 0.755 39.261 38.487 0.032 0.000 1.236 2 N HN 0.433 nan 8.380 nan 0.000 0.509 3 L N 0.039 121.275 121.223 0.022 0.000 2.042 3 L HA -0.088 4.256 4.340 0.007 0.000 0.210 3 L C 1.577 178.462 176.870 0.025 0.000 1.076 3 L CA 1.687 56.540 54.840 0.021 0.000 0.749 3 L CB -0.255 41.812 42.059 0.014 0.000 0.893 3 L HN 0.109 nan 8.230 nan 0.000 0.432 4 V N -0.315 119.611 119.914 0.020 0.000 2.358 4 V HA -0.276 3.849 4.120 0.007 0.000 0.246 4 V C 2.552 178.668 176.094 0.036 0.000 1.047 4 V CA 1.876 64.183 62.300 0.011 0.000 1.035 4 V CB -0.578 31.240 31.823 -0.009 0.000 0.658 4 V HN 0.636 nan 8.190 nan 0.000 0.452 5 E N 0.008 120.249 120.200 0.068 0.000 2.051 5 E HA -0.220 4.135 4.350 0.007 0.000 0.192 5 E C 2.189 178.893 176.600 0.173 0.000 0.991 5 E CA 1.900 58.396 56.400 0.160 0.000 0.799 5 E CB -0.192 29.597 29.700 0.148 0.000 0.748 5 E HN 0.568 nan 8.360 nan 0.000 0.449 6 T N 0.185 114.795 114.554 0.094 0.000 2.746 6 T HA -0.135 4.219 4.350 0.007 0.000 0.267 6 T C 1.861 176.605 174.700 0.073 0.000 1.039 6 T CA 1.829 63.970 62.100 0.069 0.000 1.142 6 T CB -0.479 68.413 68.868 0.039 0.000 0.866 6 T HN 0.274 nan 8.240 nan 0.000 0.444 7 T N 1.146 115.738 114.554 0.064 0.000 2.708 7 T HA -0.110 4.244 4.350 0.007 0.000 0.266 7 T C 2.273 177.018 174.700 0.075 0.000 1.037 7 T CA 1.192 63.323 62.100 0.051 0.000 1.146 7 T CB -0.719 68.167 68.868 0.029 0.000 0.865 7 T HN 0.425 nan 8.240 nan 0.000 0.435 8 c N 1.222 119.883 118.600 0.101 0.000 2.432 8 c HA 0.064 4.639 4.570 0.007 0.000 0.282 8 c C 2.644 176.924 174.090 0.316 0.000 1.388 8 c CA 0.223 56.632 56.329 0.133 0.000 1.777 8 c CB -0.868 41.609 42.510 -0.054 0.000 1.882 8 c HN 0.541 nan 8.230 nan 0.000 0.520 9 K N 0.825 121.401 120.400 0.292 0.000 2.211 9 K HA -0.085 4.240 4.320 0.007 0.000 0.203 9 K C 1.102 177.747 176.600 0.075 0.000 1.050 9 K CA 0.848 57.218 56.287 0.137 0.000 0.945 9 K CB -0.153 32.357 32.500 0.017 0.000 0.732 9 K HN 0.325 nan 8.250 nan 0.000 0.451 10 N N 1.112 119.857 118.700 0.074 0.000 2.597 10 N HA -0.022 4.722 4.740 0.007 0.000 0.269 10 N C -1.224 174.314 175.510 0.047 0.000 1.204 10 N CA -0.047 53.029 53.050 0.043 0.000 0.947 10 N CB 0.222 38.727 38.487 0.031 0.000 1.258 10 N HN 0.125 nan 8.380 nan 0.000 0.508 11 T N -4.012 110.581 114.554 0.066 0.000 2.865 11 T HA 0.475 4.830 4.350 0.007 0.000 0.294 11 T C -2.206 172.524 174.700 0.050 0.000 1.119 11 T CA -1.315 60.815 62.100 0.051 0.000 1.007 11 T CB 1.730 70.627 68.868 0.049 0.000 1.225 11 T HN -0.162 nan 8.240 nan 0.000 0.515 12 P HA 0.226 nan 4.420 nan 0.000 0.249 12 P C -0.266 177.050 177.300 0.026 0.000 1.229 12 P CA 0.338 63.450 63.100 0.020 0.000 0.788 12 P CB -0.168 31.532 31.700 -0.001 0.000 1.072 13 N N -0.753 117.973 118.700 0.044 0.000 2.751 13 N HA 0.069 4.813 4.740 0.007 0.000 0.238 13 N C 0.270 175.827 175.510 0.079 0.000 1.351 13 N CA -0.382 52.695 53.050 0.045 0.000 0.751 13 N CB 0.301 38.785 38.487 -0.005 0.000 1.342 13 N HN -0.317 nan 8.380 nan 0.000 0.540 14 Y N 1.543 121.834 120.300 -0.015 0.000 2.114 14 Y HA -0.303 4.252 4.550 0.008 0.000 0.282 14 Y C 2.323 178.217 175.900 -0.010 0.000 1.165 14 Y CA 2.222 60.316 58.100 -0.011 0.000 1.148 14 Y CB 0.060 38.515 38.460 -0.009 0.000 0.972 14 Y HN 0.603 nan 8.280 nan 0.000 0.504 15 Q N -0.681 119.127 119.800 0.013 0.000 2.084 15 Q HA -0.202 4.142 4.340 0.007 0.000 0.202 15 Q C 2.225 178.160 176.000 -0.109 0.000 0.978 15 Q CA 1.776 57.535 55.803 -0.074 0.000 0.844 15 Q CB -0.401 28.346 28.738 0.015 0.000 0.898 15 Q HN 0.530 nan 8.270 nan 0.000 0.426 16 L N 0.094 121.277 121.223 -0.066 0.000 2.046 16 L HA -0.167 4.178 4.340 0.007 0.000 0.208 16 L C 2.367 179.185 176.870 -0.087 0.000 1.077 16 L CA 1.924 56.727 54.840 -0.061 0.000 0.747 16 L CB -1.064 40.971 42.059 -0.039 0.000 0.896 16 L HN 0.505 nan 8.230 nan 0.000 0.432 17 c N -0.819 117.715 118.600 -0.109 0.000 2.429 17 c HA -0.130 4.445 4.570 0.007 0.000 0.277 17 c C 2.734 176.720 174.090 -0.173 0.000 1.262 17 c CA 0.868 57.126 56.329 -0.118 0.000 1.733 17 c CB -1.055 41.397 42.510 -0.098 0.000 2.010 17 c HN 0.604 nan 8.230 nan 0.000 0.483 18 L N 0.795 121.838 121.223 -0.299 0.000 1.994 18 L HA -0.158 4.187 4.340 0.007 0.000 0.208 18 L C 2.782 179.555 176.870 -0.160 0.000 1.071 18 L CA 2.271 56.935 54.840 -0.293 0.000 0.745 18 L CB -0.837 40.963 42.059 -0.432 0.000 0.892 18 L HN 0.430 nan 8.230 nan 0.000 0.431 19 K N -0.475 119.845 120.400 -0.134 0.000 2.063 19 K HA -0.189 4.136 4.320 0.007 0.000 0.208 19 K C 1.916 178.479 176.600 -0.062 0.000 1.048 19 K CA 2.022 58.260 56.287 -0.081 0.000 0.928 19 K CB -0.064 32.398 32.500 -0.064 0.000 0.713 19 K HN 0.215 nan 8.250 nan 0.000 0.442 20 T N 1.483 115.999 114.554 -0.063 0.000 2.737 20 T HA -0.110 4.244 4.350 0.007 0.000 0.265 20 T C 1.692 176.368 174.700 -0.040 0.000 1.038 20 T CA 1.115 63.190 62.100 -0.042 0.000 1.144 20 T CB -0.111 68.735 68.868 -0.036 0.000 0.866 20 T HN 0.051 nan 8.240 nan 0.000 0.434 21 L N 0.511 121.703 121.223 -0.052 0.000 2.005 21 L HA 0.093 4.437 4.340 0.007 0.000 0.207 21 L C 2.149 178.997 176.870 -0.038 0.000 1.072 21 L CA 1.242 56.057 54.840 -0.042 0.000 0.744 21 L CB -1.098 40.931 42.059 -0.050 0.000 0.895 21 L HN 0.184 nan 8.230 nan 0.000 0.433 22 L N -1.065 120.129 121.223 -0.049 0.000 2.265 22 L HA -0.121 4.224 4.340 0.007 0.000 0.215 22 L C 2.640 179.493 176.870 -0.029 0.000 1.117 22 L CA 1.457 56.274 54.840 -0.039 0.000 0.782 22 L CB -1.288 40.742 42.059 -0.049 0.000 0.914 22 L HN 0.306 nan 8.230 nan 0.000 0.441 23 S N -1.717 113.966 115.700 -0.029 0.000 2.461 23 S HA -0.066 4.409 4.470 0.007 0.000 0.228 23 S C 0.894 175.484 174.600 -0.015 0.000 1.005 23 S CA 0.016 58.204 58.200 -0.021 0.000 0.942 23 S CB -0.179 63.008 63.200 -0.022 0.000 0.776 23 S HN 0.411 nan 8.310 nan 0.000 0.514 24 D N 0.863 121.254 120.400 -0.015 0.000 2.232 24 D HA 0.229 4.874 4.640 0.007 0.000 0.242 24 D C 0.467 176.761 176.300 -0.009 0.000 1.093 24 D CA -0.222 53.771 54.000 -0.010 0.000 0.845 24 D CB 1.352 42.147 40.800 -0.009 0.000 1.124 24 D HN 0.176 nan 8.370 nan 0.000 0.467 25 K N 2.267 122.664 120.400 -0.007 0.000 2.360 25 K HA -0.079 4.245 4.320 0.007 0.000 0.201 25 K C 1.662 178.259 176.600 -0.004 0.000 1.046 25 K CA 0.679 56.963 56.287 -0.005 0.000 0.945 25 K CB 0.368 32.865 32.500 -0.004 0.000 0.750 25 K HN 0.300 nan 8.250 nan 0.000 0.464 26 R N 0.486 120.984 120.500 -0.003 0.000 2.235 26 R HA -0.067 4.278 4.340 0.007 0.000 0.213 26 R C 2.489 178.788 176.300 -0.002 0.000 1.059 26 R CA 1.275 57.374 56.100 -0.002 0.000 0.997 26 R CB -0.165 30.134 30.300 -0.000 0.000 0.884 26 R HN 0.236 nan 8.270 nan 0.000 0.462 27 S N 0.895 116.592 115.700 -0.005 0.000 2.368 27 S HA -0.119 4.355 4.470 0.007 0.000 0.225 27 S C 2.281 176.879 174.600 -0.004 0.000 1.030 27 S CA 0.939 59.135 58.200 -0.006 0.000 0.999 27 S CB -0.196 62.996 63.200 -0.012 0.000 0.844 27 S HN 0.329 nan 8.310 nan 0.000 0.459 28 A N 1.763 124.581 122.820 -0.004 0.000 2.024 28 A HA -0.048 4.277 4.320 0.007 0.000 0.220 28 A C 2.381 179.966 177.584 0.001 0.000 1.164 28 A CA 2.150 54.186 52.037 -0.001 0.000 0.643 28 A CB -1.159 17.840 19.000 -0.002 0.000 0.806 28 A HN 0.866 nan 8.150 nan 0.000 0.451 29 T N -4.247 110.308 114.554 0.001 0.000 3.003 29 T HA 0.429 4.783 4.350 0.007 0.000 0.261 29 T C 0.930 175.632 174.700 0.003 0.000 1.003 29 T CA 0.399 62.500 62.100 0.002 0.000 0.917 29 T CB 0.034 68.903 68.868 0.002 0.000 1.084 29 T HN 0.480 nan 8.240 nan 0.000 0.522 30 G N 2.291 111.092 108.800 0.002 0.000 2.572 30 G HA2 0.460 4.425 3.960 0.007 0.000 0.261 30 G HA3 0.460 4.425 3.960 0.007 0.000 0.261 30 G C -0.312 174.591 174.900 0.005 0.000 1.197 30 G CA -0.365 44.737 45.100 0.004 0.000 0.870 30 G HN 0.461 nan 8.290 nan 0.000 0.548 31 D N -0.840 119.563 120.400 0.006 0.000 2.506 31 D HA 0.130 4.775 4.640 0.007 0.000 0.272 31 D C 1.631 177.935 176.300 0.007 0.000 1.214 31 D CA -0.767 53.237 54.000 0.007 0.000 1.067 31 D CB 0.888 41.692 40.800 0.007 0.000 1.117 31 D HN 0.222 nan 8.370 nan 0.000 0.578 32 I N -0.413 120.161 120.570 0.008 0.000 2.286 32 I HA -0.253 3.921 4.170 0.007 0.000 0.248 32 I C 2.263 178.385 176.117 0.009 0.000 1.115 32 I CA 1.276 62.581 61.300 0.009 0.000 1.392 32 I CB -0.384 37.621 38.000 0.009 0.000 1.065 32 I HN 0.426 nan 8.210 nan 0.000 0.418 33 T N -0.033 114.527 114.554 0.010 0.000 2.788 33 T HA -0.159 4.195 4.350 0.007 0.000 0.268 33 T C 1.898 176.605 174.700 0.012 0.000 1.044 33 T CA 1.947 64.054 62.100 0.013 0.000 1.139 33 T CB -0.276 68.600 68.868 0.014 0.000 0.867 33 T HN 0.364 nan 8.240 nan 0.000 0.454 34 T N 2.334 116.894 114.554 0.010 0.000 2.821 34 T HA 0.077 4.431 4.350 0.007 0.000 0.267 34 T C 1.917 176.621 174.700 0.007 0.000 1.046 34 T CA 0.763 62.868 62.100 0.008 0.000 1.139 34 T CB -0.323 68.549 68.868 0.006 0.000 0.871 34 T HN 0.289 nan 8.240 nan 0.000 0.454 35 L N 0.631 121.858 121.223 0.005 0.000 2.141 35 L HA 0.005 4.350 4.340 0.007 0.000 0.209 35 L C 3.042 179.915 176.870 0.005 0.000 1.094 35 L CA 0.999 55.841 54.840 0.002 0.000 0.763 35 L CB -0.707 41.353 42.059 0.002 0.000 0.908 35 L HN 0.233 nan 8.230 nan 0.000 0.437 36 A N 0.104 122.929 122.820 0.009 0.000 1.898 36 A HA -0.140 4.185 4.320 0.007 0.000 0.216 36 A C 2.194 179.787 177.584 0.015 0.000 1.181 36 A CA 1.131 53.176 52.037 0.013 0.000 0.620 36 A CB -0.429 18.580 19.000 0.016 0.000 0.819 36 A HN 0.251 nan 8.150 nan 0.000 0.442 37 L N -0.347 120.884 121.223 0.014 0.000 2.141 37 L HA -0.091 4.253 4.340 0.007 0.000 0.209 37 L C 2.398 179.275 176.870 0.012 0.000 1.094 37 L CA 1.410 56.259 54.840 0.015 0.000 0.763 37 L CB -1.119 40.949 42.059 0.015 0.000 0.908 37 L HN 0.414 nan 8.230 nan 0.000 0.437 38 I N -0.959 119.615 120.570 0.008 0.000 2.252 38 I HA -0.333 3.841 4.170 0.007 0.000 0.245 38 I C 2.551 178.671 176.117 0.005 0.000 1.102 38 I CA 0.948 62.251 61.300 0.004 0.000 1.385 38 I CB -0.132 37.867 38.000 -0.002 0.000 1.064 38 I HN 0.231 nan 8.210 nan 0.000 0.414 39 M N 0.582 120.186 119.600 0.006 0.000 2.099 39 M HA -0.125 4.360 4.480 0.007 0.000 0.262 39 M C 2.141 178.451 176.300 0.017 0.000 1.067 39 M CA 1.840 57.145 55.300 0.008 0.000 1.124 39 M CB -0.380 32.224 32.600 0.008 0.000 1.353 39 M HN -0.020 nan 8.290 nan 0.000 0.410 40 V N 0.571 120.497 119.914 0.021 0.000 2.392 40 V HA -0.286 3.839 4.120 0.007 0.000 0.249 40 V C 1.897 178.007 176.094 0.027 0.000 1.059 40 V CA 2.052 64.369 62.300 0.028 0.000 1.051 40 V CB -1.065 30.775 31.823 0.029 0.000 0.658 40 V HN 0.412 nan 8.190 nan 0.000 0.455 41 D N 0.270 120.682 120.400 0.021 0.000 2.144 41 D HA -0.080 4.564 4.640 0.007 0.000 0.200 41 D C 2.215 178.526 176.300 0.019 0.000 0.978 41 D CA 1.504 55.515 54.000 0.019 0.000 0.833 41 D CB -0.238 40.570 40.800 0.013 0.000 0.961 41 D HN 0.447 nan 8.370 nan 0.000 0.470 42 A N 0.452 123.282 122.820 0.016 0.000 1.930 42 A HA -0.102 4.223 4.320 0.007 0.000 0.217 42 A C 2.318 179.920 177.584 0.029 0.000 1.175 42 A CA 0.745 52.791 52.037 0.016 0.000 0.627 42 A CB -0.579 18.426 19.000 0.008 0.000 0.815 42 A HN 0.194 nan 8.150 nan 0.000 0.443 43 I N -0.566 120.026 120.570 0.038 0.000 2.252 43 I HA -0.238 3.937 4.170 0.007 0.000 0.245 43 I C 2.508 178.667 176.117 0.070 0.000 1.102 43 I CA 1.689 63.024 61.300 0.058 0.000 1.385 43 I CB -0.233 37.804 38.000 0.060 0.000 1.064 43 I HN 0.334 nan 8.210 nan 0.000 0.414 44 K N 1.395 121.828 120.400 0.055 0.000 2.097 44 K HA -0.204 4.120 4.320 0.007 0.000 0.206 44 K C 2.197 178.824 176.600 0.044 0.000 1.049 44 K CA 1.550 57.871 56.287 0.056 0.000 0.933 44 K CB -0.082 32.443 32.500 0.041 0.000 0.717 44 K HN 0.312 nan 8.250 nan 0.000 0.442 45 A N 1.482 124.320 122.820 0.030 0.000 1.898 45 A HA -0.127 4.198 4.320 0.007 0.000 0.216 45 A C 1.967 179.558 177.584 0.012 0.000 1.181 45 A CA 1.309 53.355 52.037 0.015 0.000 0.620 45 A CB -0.272 18.733 19.000 0.009 0.000 0.819 45 A HN 0.149 nan 8.150 nan 0.000 0.442 46 K N -0.204 120.212 120.400 0.027 0.000 2.103 46 K HA 0.045 4.369 4.320 0.007 0.000 0.204 46 K C 2.238 178.852 176.600 0.024 0.000 1.052 46 K CA 1.197 57.500 56.287 0.025 0.000 0.945 46 K CB -0.632 31.897 32.500 0.049 0.000 0.722 46 K HN 0.434 nan 8.250 nan 0.000 0.443 47 A N 1.946 124.819 122.820 0.088 0.000 1.930 47 A HA -0.160 4.165 4.320 0.007 0.000 0.217 47 A C 1.947 179.528 177.584 -0.005 0.000 1.175 47 A CA 1.392 53.521 52.037 0.154 0.000 0.627 47 A CB -0.360 18.821 19.000 0.302 0.000 0.815 47 A HN 0.260 nan 8.150 nan 0.000 0.443 48 N N -0.528 118.174 118.700 0.002 0.000 2.188 48 N HA -0.170 4.574 4.740 0.007 0.000 0.184 48 N C 1.936 177.388 175.510 -0.098 0.000 1.018 48 N CA 1.519 54.550 53.050 -0.033 0.000 0.858 48 N CB -0.290 38.190 38.487 -0.012 0.000 0.989 48 N HN 0.772 nan 8.380 nan 0.000 0.426 49 Q N 0.484 120.225 119.800 -0.098 0.000 2.079 49 Q HA -0.010 4.334 4.340 0.007 0.000 0.200 49 Q C 1.908 177.773 176.000 -0.224 0.000 0.974 49 Q CA 1.337 57.066 55.803 -0.124 0.000 0.840 49 Q CB -0.021 28.669 28.738 -0.080 0.000 0.898 49 Q HN 0.311 nan 8.270 nan 0.000 0.430 50 A N 0.855 123.485 122.820 -0.316 0.000 1.902 50 A HA -0.154 4.170 4.320 0.007 0.000 0.217 50 A C 2.285 179.486 177.584 -0.638 0.000 1.181 50 A CA 1.728 53.432 52.037 -0.554 0.000 0.623 50 A CB -1.021 17.463 19.000 -0.859 0.000 0.818 50 A HN 0.557 nan 8.150 nan 0.000 0.443 51 A N -0.576 121.934 122.820 -0.517 0.000 1.883 51 A HA -0.048 4.277 4.320 0.007 0.000 0.217 51 A C 2.212 179.665 177.584 -0.219 0.000 1.186 51 A CA 1.941 53.797 52.037 -0.302 0.000 0.624 51 A CB -0.980 17.953 19.000 -0.112 0.000 0.822 51 A HN 0.454 nan 8.150 nan 0.000 0.444 52 V N -0.351 119.451 119.914 -0.187 0.000 2.515 52 V HA -0.183 3.942 4.120 0.007 0.000 0.250 52 V C 2.656 178.648 176.094 -0.170 0.000 1.058 52 V CA 2.296 64.513 62.300 -0.138 0.000 1.064 52 V CB -1.147 30.612 31.823 -0.106 0.000 0.675 52 V HN 0.607 nan 8.190 nan 0.000 0.461 53 T N 0.260 114.657 114.554 -0.261 0.000 2.777 53 T HA -0.050 4.305 4.350 0.007 0.000 0.266 53 T C 1.843 176.322 174.700 -0.368 0.000 1.040 53 T CA 1.472 63.388 62.100 -0.307 0.000 1.141 53 T CB -0.212 68.411 68.868 -0.408 0.000 0.868 53 T HN 0.336 nan 8.240 nan 0.000 0.444 54 I N 0.935 121.219 120.570 -0.476 0.000 2.179 54 I HA -0.182 3.992 4.170 0.007 0.000 0.242 54 I C 2.775 178.809 176.117 -0.138 0.000 1.088 54 I CA 0.991 62.073 61.300 -0.364 0.000 1.357 54 I CB -0.376 37.447 38.000 -0.295 0.000 1.051 54 I HN 0.219 nan 8.210 nan 0.000 0.409 55 S N 0.714 116.356 115.700 -0.097 0.000 2.370 55 S HA -0.232 4.243 4.470 0.007 0.000 0.226 55 S C 2.038 176.709 174.600 0.118 0.000 1.033 55 S CA 1.629 59.847 58.200 0.031 0.000 1.011 55 S CB -0.126 63.091 63.200 0.028 0.000 0.852 55 S HN 0.325 nan 8.310 nan 0.000 0.457 56 K N 0.497 120.913 120.400 0.027 0.000 2.097 56 K HA 0.022 4.347 4.320 0.007 0.000 0.206 56 K C 2.075 178.720 176.600 0.074 0.000 1.049 56 K CA 1.354 57.670 56.287 0.049 0.000 0.933 56 K CB -0.291 32.203 32.500 -0.010 0.000 0.717 56 K HN 0.374 nan 8.250 nan 0.000 0.442 57 L N 0.379 121.626 121.223 0.040 0.000 2.109 57 L HA -0.115 4.229 4.340 0.007 0.000 0.207 57 L C 2.381 179.316 176.870 0.109 0.000 1.086 57 L CA 1.074 55.975 54.840 0.102 0.000 0.760 57 L CB -0.276 41.852 42.059 0.115 0.000 0.910 57 L HN 0.128 nan 8.230 nan 0.000 0.437 58 R N -0.817 119.710 120.500 0.044 0.000 2.115 58 R HA -0.128 4.216 4.340 0.007 0.000 0.230 58 R C 1.532 177.737 176.300 -0.160 0.000 1.111 58 R CA 1.061 57.128 56.100 -0.055 0.000 0.976 58 R CB -0.225 29.991 30.300 -0.140 0.000 0.870 58 R HN 0.437 nan 8.270 nan 0.000 0.445 59 H N -1.100 117.982 119.070 0.021 0.000 2.526 59 H HA 0.086 4.646 4.556 0.006 0.000 0.274 59 H C 0.758 176.099 175.328 0.022 0.000 0.999 59 H CA 0.432 56.488 56.048 0.013 0.000 1.157 59 H CB 0.611 30.372 29.762 -0.002 0.000 1.407 59 H HN 0.089 nan 8.280 nan 0.000 0.568 60 S N -0.035 115.733 115.700 0.112 0.000 2.537 60 S HA 0.052 4.527 4.470 0.007 0.000 0.246 60 S C -0.056 174.585 174.600 0.067 0.000 1.036 60 S CA -0.766 57.488 58.200 0.090 0.000 1.041 60 S CB -0.376 62.881 63.200 0.094 0.000 0.799 60 S HN 0.363 nan 8.310 nan 0.000 0.456 61 N N 2.702 121.432 118.700 0.049 0.000 2.696 61 N HA -0.076 4.669 4.740 0.007 0.000 0.256 61 N C -2.305 173.224 175.510 0.032 0.000 1.031 61 N CA 0.943 54.010 53.050 0.028 0.000 0.730 61 N CB -1.044 37.454 38.487 0.018 0.000 0.894 61 N HN 0.552 nan 8.380 nan 0.000 0.544 62 P HA 0.231 nan 4.420 nan 0.000 0.273 62 P C -2.346 174.950 177.300 -0.006 0.000 1.250 62 P CA -0.662 62.498 63.100 0.099 0.000 0.793 62 P CB 0.048 31.902 31.700 0.257 0.000 1.011 63 P HA 0.052 nan 4.420 nan 0.000 0.272 63 P C 0.655 177.906 177.300 -0.082 0.000 1.230 63 P CA -0.134 62.841 63.100 -0.208 0.000 0.788 63 P CB 0.348 31.757 31.700 -0.485 0.000 0.949 64 A N 2.501 125.284 122.820 -0.062 0.000 1.948 64 A HA -0.170 4.154 4.320 0.007 0.000 0.220 64 A C 2.203 179.801 177.584 0.023 0.000 1.177 64 A CA 2.222 54.252 52.037 -0.013 0.000 0.636 64 A CB -1.556 17.431 19.000 -0.021 0.000 0.815 64 A HN 0.608 nan 8.150 nan 0.000 0.449 65 A N -2.363 120.458 122.820 0.002 0.000 2.121 65 A HA -0.046 4.278 4.320 0.007 0.000 0.218 65 A C 1.646 179.405 177.584 0.291 0.000 1.154 65 A CA 1.134 53.225 52.037 0.090 0.000 0.679 65 A CB -0.567 18.469 19.000 0.060 0.000 0.795 65 A HN 0.731 nan 8.150 nan 0.000 0.458 66 W N 0.038 121.370 121.300 0.054 0.000 3.211 66 W HA 0.257 4.922 4.660 0.009 0.000 0.292 66 W C 1.688 178.208 176.519 0.002 0.000 1.268 66 W CA -0.364 57.031 57.345 0.084 0.000 1.702 66 W CB -0.194 29.408 29.460 0.237 0.000 1.092 66 W HN 0.321 nan 8.180 nan 0.000 0.643 67 K N -0.112 120.404 120.400 0.194 0.000 2.032 67 K HA -0.114 4.211 4.320 0.007 0.000 0.209 67 K C 2.314 178.917 176.600 0.005 0.000 1.048 67 K CA 1.735 58.071 56.287 0.082 0.000 0.927 67 K CB -0.709 31.817 32.500 0.043 0.000 0.712 67 K HN 0.142 nan 8.250 nan 0.000 0.441 68 G N 1.543 110.325 108.800 -0.030 0.000 2.404 68 G HA2 -0.139 3.825 3.960 0.007 0.000 0.214 68 G HA3 -0.139 3.825 3.960 0.007 0.000 0.214 68 G C -1.055 173.722 174.900 -0.205 0.000 1.189 68 G CA 0.401 45.442 45.100 -0.098 0.000 0.789 68 G HN 0.198 nan 8.290 nan 0.000 0.533 69 P HA -0.070 nan 4.420 nan 0.000 0.216 69 P C 1.939 179.045 177.300 -0.322 0.000 1.153 69 P CA 0.525 63.297 63.100 -0.546 0.000 0.858 69 P CB 0.012 30.995 31.700 -1.195 0.000 0.789 70 L N -0.332 120.817 121.223 -0.124 0.000 2.093 70 L HA -0.109 4.236 4.340 0.007 0.000 0.208 70 L C 2.265 179.146 176.870 0.018 0.000 1.085 70 L CA 1.824 56.722 54.840 0.097 0.000 0.755 70 L CB -1.362 40.791 42.059 0.156 0.000 0.904 70 L HN -0.075 nan 8.230 nan 0.000 0.435 71 K N -0.763 119.602 120.400 -0.060 0.000 2.025 71 K HA -0.138 4.187 4.320 0.007 0.000 0.207 71 K C 1.855 178.407 176.600 -0.080 0.000 1.049 71 K CA 1.163 57.383 56.287 -0.112 0.000 0.933 71 K CB 0.073 32.520 32.500 -0.089 0.000 0.714 71 K HN 0.307 nan 8.250 nan 0.000 0.438 72 N N 0.693 119.336 118.700 -0.095 0.000 2.166 72 N HA -0.151 4.593 4.740 0.007 0.000 0.186 72 N C 1.845 177.446 175.510 0.152 0.000 1.019 72 N CA 1.086 54.075 53.050 -0.100 0.000 0.856 72 N CB -0.561 37.391 38.487 -0.892 0.000 0.993 72 N HN 0.272 nan 8.380 nan 0.000 0.426 73 c N 0.863 119.593 118.600 0.218 0.000 2.435 73 c HA 0.047 4.621 4.570 0.007 0.000 0.279 73 c C 2.849 177.157 174.090 0.363 0.000 1.321 73 c CA 0.523 57.123 56.329 0.452 0.000 1.752 73 c CB -1.144 41.705 42.510 0.566 0.000 1.959 73 c HN 0.471 nan 8.230 nan 0.000 0.500 74 A N -0.277 122.637 122.820 0.156 0.000 1.930 74 A HA -0.100 4.225 4.320 0.007 0.000 0.217 74 A C 1.795 179.412 177.584 0.055 0.000 1.175 74 A CA 1.422 53.486 52.037 0.044 0.000 0.627 74 A CB -0.706 18.197 19.000 -0.162 0.000 0.815 74 A HN 0.476 nan 8.150 nan 0.000 0.443 75 F N 0.951 120.964 119.950 0.104 0.000 2.134 75 F HA -0.130 4.395 4.527 -0.003 0.000 0.299 75 F C 2.833 178.682 175.800 0.082 0.000 1.097 75 F CA 1.389 59.434 58.000 0.074 0.000 1.264 75 F CB -0.750 38.275 39.000 0.040 0.000 1.001 75 F HN 0.148 nan 8.300 nan 0.000 0.479 76 S N -1.000 114.882 115.700 0.302 0.000 2.359 76 S HA -0.249 4.225 4.470 0.007 0.000 0.224 76 S C 1.876 176.447 174.600 -0.047 0.000 1.035 76 S CA 1.537 59.798 58.200 0.102 0.000 1.018 76 S CB -0.751 62.486 63.200 0.062 0.000 0.876 76 S HN 0.355 nan 8.310 nan 0.000 0.448 77 Y N 1.512 121.893 120.300 0.136 0.000 2.439 77 Y HA 0.067 4.619 4.550 0.003 0.000 0.292 77 Y C 2.322 178.267 175.900 0.074 0.000 1.130 77 Y CA 0.780 58.934 58.100 0.090 0.000 1.254 77 Y CB -0.134 38.365 38.460 0.066 0.000 1.000 77 Y HN 0.150 nan 8.280 nan 0.000 0.554 78 K N -0.025 120.492 120.400 0.196 0.000 2.057 78 K HA -0.133 4.192 4.320 0.007 0.000 0.206 78 K C 1.854 178.524 176.600 0.118 0.000 1.050 78 K CA 1.391 57.766 56.287 0.147 0.000 0.935 78 K CB -0.212 32.381 32.500 0.156 0.000 0.715 78 K HN 0.128 nan 8.250 nan 0.000 0.439 79 V N 1.749 121.727 119.914 0.107 0.000 2.295 79 V HA -0.262 3.863 4.120 0.007 0.000 0.246 79 V C 2.286 178.402 176.094 0.037 0.000 1.049 79 V CA 1.725 64.063 62.300 0.062 0.000 1.024 79 V CB -0.338 31.510 31.823 0.041 0.000 0.648 79 V HN 0.323 nan 8.190 nan 0.000 0.447 80 I N -0.373 120.206 120.570 0.015 0.000 2.163 80 I HA -0.279 3.896 4.170 0.007 0.000 0.243 80 I C 2.263 178.416 176.117 0.061 0.000 1.085 80 I CA 1.811 63.121 61.300 0.017 0.000 1.347 80 I CB -0.325 37.667 38.000 -0.014 0.000 1.044 80 I HN 0.259 nan 8.210 nan 0.000 0.408 81 L N -0.112 121.167 121.223 0.094 0.000 2.240 81 L HA -0.090 4.254 4.340 0.007 0.000 0.211 81 L C 2.515 179.422 176.870 0.061 0.000 1.106 81 L CA 1.504 56.395 54.840 0.086 0.000 0.793 81 L CB -0.602 41.519 42.059 0.103 0.000 0.927 81 L HN 0.398 nan 8.230 nan 0.000 0.446 82 T N -4.501 110.088 114.554 0.059 0.000 3.044 82 T HA 0.346 4.700 4.350 0.007 0.000 0.250 82 T C 1.175 175.896 174.700 0.034 0.000 1.081 82 T CA 0.500 62.627 62.100 0.045 0.000 1.040 82 T CB 0.651 69.549 68.868 0.050 0.000 0.962 82 T HN 0.213 nan 8.240 nan 0.000 0.506 83 A N 1.129 123.970 122.820 0.034 0.000 1.948 83 A HA 0.513 4.837 4.320 0.007 0.000 0.197 83 A C 2.289 179.885 177.584 0.021 0.000 1.911 83 A CA 0.619 52.669 52.037 0.022 0.000 1.011 83 A CB -0.521 18.491 19.000 0.020 0.000 1.119 83 A HN 0.306 nan 8.150 nan 0.000 0.621 84 S N 0.881 116.595 115.700 0.024 0.000 2.359 84 S HA -0.173 4.302 4.470 0.007 0.000 0.223 84 S C 1.863 176.483 174.600 0.032 0.000 1.039 84 S CA 1.961 60.176 58.200 0.026 0.000 1.042 84 S CB -0.595 62.617 63.200 0.019 0.000 0.915 84 S HN 0.429 nan 8.310 nan 0.000 0.439 85 L N 0.889 122.134 121.223 0.036 0.000 2.109 85 L HA -0.005 4.340 4.340 0.007 0.000 0.207 85 L C -0.877 176.013 176.870 0.033 0.000 1.086 85 L CA 0.912 55.775 54.840 0.039 0.000 0.760 85 L CB -1.789 40.297 42.059 0.045 0.000 0.910 85 L HN 0.205 nan 8.230 nan 0.000 0.437 86 P HA -0.194 nan 4.420 nan 0.000 0.217 86 P C 1.441 178.751 177.300 0.017 0.000 1.150 86 P CA 1.267 64.379 63.100 0.021 0.000 0.832 86 P CB 0.093 31.804 31.700 0.017 0.000 0.787 87 E N -0.340 119.869 120.200 0.015 0.000 2.110 87 E HA -0.198 4.157 4.350 0.007 0.000 0.193 87 E C 1.850 178.471 176.600 0.036 0.000 0.988 87 E CA 1.191 57.597 56.400 0.010 0.000 0.804 87 E CB -0.423 29.280 29.700 0.005 0.000 0.745 87 E HN 0.065 nan 8.360 nan 0.000 0.458 88 A N 0.900 123.748 122.820 0.047 0.000 1.898 88 A HA -0.117 4.207 4.320 0.007 0.000 0.216 88 A C 2.135 179.751 177.584 0.053 0.000 1.181 88 A CA 1.043 53.117 52.037 0.061 0.000 0.620 88 A CB -0.505 18.527 19.000 0.053 0.000 0.819 88 A HN 0.304 nan 8.150 nan 0.000 0.442 89 I N -0.247 120.346 120.570 0.039 0.000 2.226 89 I HA -0.226 3.949 4.170 0.007 0.000 0.245 89 I C 2.435 178.571 176.117 0.032 0.000 1.100 89 I CA 1.262 62.581 61.300 0.033 0.000 1.374 89 I CB -0.349 37.666 38.000 0.025 0.000 1.057 89 I HN 0.324 nan 8.210 nan 0.000 0.413 90 E N 0.941 121.157 120.200 0.028 0.000 2.072 90 E HA -0.175 4.179 4.350 0.007 0.000 0.191 90 E C 2.339 178.965 176.600 0.044 0.000 0.985 90 E CA 1.420 57.833 56.400 0.022 0.000 0.801 90 E CB -0.241 29.459 29.700 -0.001 0.000 0.750 90 E HN 0.496 nan 8.360 nan 0.000 0.452 91 A N 1.070 123.934 122.820 0.074 0.000 1.930 91 A HA -0.107 4.217 4.320 0.007 0.000 0.217 91 A C 2.355 179.999 177.584 0.101 0.000 1.175 91 A CA 0.938 53.057 52.037 0.137 0.000 0.627 91 A CB -0.563 18.572 19.000 0.226 0.000 0.815 91 A HN 0.153 nan 8.150 nan 0.000 0.443 92 L N -0.400 120.865 121.223 0.070 0.000 2.072 92 L HA -0.116 4.229 4.340 0.007 0.000 0.205 92 L C 2.994 179.888 176.870 0.040 0.000 1.079 92 L CA 1.771 56.641 54.840 0.050 0.000 0.752 92 L CB -0.678 41.405 42.059 0.039 0.000 0.906 92 L HN 0.653 nan 8.230 nan 0.000 0.436 93 T N -3.027 111.548 114.554 0.036 0.000 2.901 93 T HA -0.050 4.304 4.350 0.007 0.000 0.252 93 T C 1.506 176.223 174.700 0.029 0.000 1.035 93 T CA 0.449 62.565 62.100 0.028 0.000 1.142 93 T CB -0.013 68.869 68.868 0.022 0.000 0.869 93 T HN 0.196 nan 8.240 nan 0.000 0.442 94 K N 0.877 121.296 120.400 0.032 0.000 2.506 94 K HA 0.507 4.831 4.320 0.007 0.000 0.204 94 K C 0.710 177.335 176.600 0.042 0.000 1.045 94 K CA -0.285 56.020 56.287 0.030 0.000 1.074 94 K CB 1.473 33.983 32.500 0.018 0.000 0.842 94 K HN 0.464 nan 8.250 nan 0.000 0.514 95 G N 0.367 109.206 108.800 0.066 0.000 3.039 95 G HA2 0.071 4.036 3.960 0.007 0.000 0.202 95 G HA3 0.071 4.036 3.960 0.007 0.000 0.202 95 G C -1.618 173.360 174.900 0.130 0.000 1.151 95 G CA -0.241 44.923 45.100 0.106 0.000 0.836 95 G HN 0.025 nan 8.290 nan 0.000 0.598 96 D N 0.304 120.838 120.400 0.224 0.000 2.280 96 D HA 0.429 5.074 4.640 0.007 0.000 0.236 96 D C -1.634 174.724 176.300 0.096 0.000 1.082 96 D CA -1.936 52.143 54.000 0.132 0.000 0.834 96 D CB 2.144 42.994 40.800 0.084 0.000 1.100 96 D HN -0.148 nan 8.370 nan 0.000 0.486 97 P HA -0.103 nan 4.420 nan 0.000 0.226 97 P C 0.990 178.263 177.300 -0.045 0.000 1.146 97 P CA 0.960 64.070 63.100 0.018 0.000 0.773 97 P CB 0.358 32.060 31.700 0.004 0.000 0.772 98 K N -1.201 119.096 120.400 -0.172 0.000 2.074 98 K HA -0.176 4.148 4.320 0.007 0.000 0.209 98 K C 1.582 178.007 176.600 -0.291 0.000 1.048 98 K CA 1.520 57.622 56.287 -0.308 0.000 0.926 98 K CB -0.596 31.571 32.500 -0.555 0.000 0.713 98 K HN 0.177 nan 8.250 nan 0.000 0.444 99 F N 0.418 120.371 119.950 0.005 0.000 2.365 99 F HA -0.062 4.478 4.527 0.021 0.000 0.300 99 F C 2.304 178.108 175.800 0.007 0.000 1.090 99 F CA 0.766 58.769 58.000 0.005 0.000 1.408 99 F CB -0.554 38.450 39.000 0.005 0.000 1.060 99 F HN 0.021 nan 8.300 nan 0.000 0.534 100 A N -0.444 122.464 122.820 0.147 0.000 2.066 100 A HA -0.160 4.164 4.320 0.007 0.000 0.218 100 A C 2.218 179.839 177.584 0.062 0.000 1.157 100 A CA 1.309 53.404 52.037 0.096 0.000 0.670 100 A CB -0.666 18.375 19.000 0.070 0.000 0.804 100 A HN 0.409 nan 8.150 nan 0.000 0.453 101 E N 0.069 120.291 120.200 0.037 0.000 2.051 101 E HA -0.234 4.121 4.350 0.007 0.000 0.192 101 E C 1.159 177.780 176.600 0.035 0.000 0.991 101 E CA 1.405 57.818 56.400 0.022 0.000 0.799 101 E CB -0.099 29.599 29.700 -0.004 0.000 0.748 101 E HN 0.542 nan 8.360 nan 0.000 0.449 102 D N -0.567 119.863 120.400 0.051 0.000 2.149 102 D HA -0.125 4.519 4.640 0.007 0.000 0.198 102 D C 1.739 178.070 176.300 0.051 0.000 0.990 102 D CA 1.279 55.313 54.000 0.056 0.000 0.839 102 D CB -0.586 40.269 40.800 0.092 0.000 0.948 102 D HN 0.340 nan 8.370 nan 0.000 0.460 103 G N 0.041 108.878 108.800 0.061 0.000 2.403 103 G HA2 -0.187 3.778 3.960 0.007 0.000 0.216 103 G HA3 -0.187 3.778 3.960 0.007 0.000 0.216 103 G C 1.498 176.420 174.900 0.037 0.000 1.154 103 G CA 0.370 45.498 45.100 0.047 0.000 0.784 103 G HN 0.094 nan 8.290 nan 0.000 0.538 104 M N 0.481 120.105 119.600 0.040 0.000 2.132 104 M HA 0.031 4.515 4.480 0.007 0.000 0.263 104 M C 2.764 179.086 176.300 0.037 0.000 1.065 104 M CA 0.684 56.008 55.300 0.039 0.000 1.122 104 M CB -1.064 31.559 32.600 0.038 0.000 1.365 104 M HN 0.098 nan 8.290 nan 0.000 0.411 105 V N 0.474 120.406 119.914 0.030 0.000 2.295 105 V HA -0.203 3.921 4.120 0.007 0.000 0.246 105 V C 2.644 178.741 176.094 0.005 0.000 1.049 105 V CA 2.156 64.469 62.300 0.022 0.000 1.024 105 V CB -1.635 30.198 31.823 0.017 0.000 0.648 105 V HN 0.567 nan 8.190 nan 0.000 0.447 106 G N -0.682 108.121 108.800 0.005 0.000 2.418 106 G HA2 -0.238 3.727 3.960 0.007 0.000 0.217 106 G HA3 -0.238 3.727 3.960 0.007 0.000 0.217 106 G C 1.832 176.714 174.900 -0.029 0.000 1.158 106 G CA 1.208 46.301 45.100 -0.011 0.000 0.771 106 G HN 0.530 nan 8.290 nan 0.000 0.545 107 S N 0.803 116.497 115.700 -0.011 0.000 2.383 107 S HA -0.072 4.402 4.470 0.007 0.000 0.227 107 S C 2.726 177.314 174.600 -0.021 0.000 1.026 107 S CA 1.237 59.425 58.200 -0.020 0.000 0.981 107 S CB -0.195 63.017 63.200 0.019 0.000 0.818 107 S HN 0.364 nan 8.310 nan 0.000 0.472 108 S N 1.338 117.048 115.700 0.016 0.000 2.359 108 S HA -0.075 4.400 4.470 0.007 0.000 0.224 108 S C 2.233 176.735 174.600 -0.162 0.000 1.035 108 S CA 1.256 59.473 58.200 0.029 0.000 1.018 108 S CB -0.931 62.339 63.200 0.116 0.000 0.876 108 S HN 0.661 nan 8.310 nan 0.000 0.448 109 G N 1.720 110.444 108.800 -0.127 0.000 2.421 109 G HA2 -0.214 3.750 3.960 0.007 0.000 0.216 109 G HA3 -0.214 3.750 3.960 0.007 0.000 0.216 109 G C 1.018 175.816 174.900 -0.170 0.000 1.171 109 G CA 1.027 46.033 45.100 -0.156 0.000 0.775 109 G HN 0.381 nan 8.290 nan 0.000 0.543 110 D N 0.886 121.195 120.400 -0.151 0.000 2.178 110 D HA 0.007 4.651 4.640 0.007 0.000 0.201 110 D C 2.762 178.912 176.300 -0.250 0.000 0.980 110 D CA 1.091 54.979 54.000 -0.187 0.000 0.842 110 D CB -0.314 40.373 40.800 -0.189 0.000 0.948 110 D HN 0.312 nan 8.370 nan 0.000 0.472 111 A N 0.607 123.298 122.820 -0.215 0.000 1.898 111 A HA -0.189 4.135 4.320 0.007 0.000 0.216 111 A C 2.113 179.648 177.584 -0.081 0.000 1.181 111 A CA 1.206 53.178 52.037 -0.109 0.000 0.620 111 A CB -0.481 18.547 19.000 0.045 0.000 0.819 111 A HN 0.190 nan 8.150 nan 0.000 0.442 112 Q N -0.740 118.948 119.800 -0.186 0.000 2.119 112 Q HA -0.179 4.166 4.340 0.007 0.000 0.201 112 Q C 2.093 177.967 176.000 -0.211 0.000 0.972 112 Q CA 1.371 57.051 55.803 -0.204 0.000 0.847 112 Q CB -0.188 28.364 28.738 -0.310 0.000 0.903 112 Q HN 0.868 nan 8.270 nan 0.000 0.433 113 E N 0.486 120.530 120.200 -0.260 0.000 2.097 113 E HA -0.269 4.085 4.350 0.007 0.000 0.196 113 E C 2.118 178.331 176.600 -0.645 0.000 1.000 113 E CA 1.433 57.579 56.400 -0.423 0.000 0.804 113 E CB -0.213 29.278 29.700 -0.350 0.000 0.740 113 E HN 0.424 nan 8.360 nan 0.000 0.454 114 c N 0.895 119.324 118.600 -0.284 0.000 2.436 114 c HA -0.126 4.448 4.570 0.007 0.000 0.277 114 c C 2.703 176.848 174.090 0.092 0.000 1.241 114 c CA 1.588 57.936 56.329 0.031 0.000 1.721 114 c CB -0.976 41.742 42.510 0.347 0.000 2.043 114 c HN 0.627 nan 8.230 nan 0.000 0.472 115 E N 0.903 121.105 120.200 0.003 0.000 2.097 115 E HA -0.214 4.141 4.350 0.007 0.000 0.196 115 E C 1.926 178.542 176.600 0.027 0.000 1.000 115 E CA 1.930 58.311 56.400 -0.033 0.000 0.804 115 E CB -0.426 29.219 29.700 -0.093 0.000 0.740 115 E HN 0.781 nan 8.360 nan 0.000 0.454 116 E N -1.287 118.857 120.200 -0.093 0.000 2.516 116 E HA -0.125 4.230 4.350 0.007 0.000 0.199 116 E C 0.950 177.539 176.600 -0.019 0.000 1.069 116 E CA 0.151 56.502 56.400 -0.083 0.000 0.876 116 E CB -0.041 29.567 29.700 -0.153 0.000 0.843 116 E HN 0.406 nan 8.360 nan 0.000 0.530 117 Y N -0.609 119.716 120.300 0.041 0.000 2.457 117 Y HA 0.035 4.587 4.550 0.004 0.000 0.292 117 Y C 0.594 176.394 175.900 -0.166 0.000 1.125 117 Y CA 0.057 58.103 58.100 -0.089 0.000 1.254 117 Y CB -0.074 38.271 38.460 -0.192 0.000 1.012 117 Y HN -0.086 nan 8.280 nan 0.000 0.555 118 F N 0.775 120.779 119.950 0.089 0.000 2.371 118 F HA 0.231 4.761 4.527 0.006 0.000 0.329 118 F C 0.890 176.719 175.800 0.050 0.000 1.107 118 F CA -1.144 56.876 58.000 0.033 0.000 1.137 118 F CB 0.440 39.376 39.000 -0.106 0.000 1.214 118 F HN -0.353 nan 8.300 nan 0.000 0.536 119 K N 1.109 121.677 120.400 0.280 0.000 2.484 119 K HA 0.206 4.530 4.320 0.007 0.000 0.280 119 K C 0.977 177.668 176.600 0.152 0.000 1.013 119 K CA 0.994 57.394 56.287 0.187 0.000 1.029 119 K CB -0.007 32.611 32.500 0.197 0.000 0.902 119 K HN 0.911 nan 8.250 nan 0.000 0.481 120 G N 2.684 111.544 108.800 0.100 0.000 2.168 120 G HA2 -0.328 3.637 3.960 0.007 0.000 0.257 120 G HA3 -0.328 3.637 3.960 0.007 0.000 0.257 120 G C 0.205 175.135 174.900 0.050 0.000 0.997 120 G CA 0.508 45.647 45.100 0.066 0.000 0.708 120 G HN 0.816 nan 8.290 nan 0.000 0.520 121 S N -2.029 113.712 115.700 0.068 0.000 3.581 121 S HA -0.228 4.246 4.470 0.007 0.000 0.354 121 S C 0.441 175.042 174.600 0.003 0.000 1.059 121 S CA 2.014 60.239 58.200 0.042 0.000 1.060 121 S CB -0.553 62.650 63.200 0.005 0.000 0.908 121 S HN 1.345 nan 8.310 nan 0.000 0.475 122 K N 1.964 122.370 120.400 0.010 0.000 2.559 122 K HA 0.547 4.872 4.320 0.007 0.000 0.249 122 K C -0.005 176.397 176.600 -0.331 0.000 0.958 122 K CA -0.151 56.068 56.287 -0.113 0.000 0.901 122 K CB 1.200 33.669 32.500 -0.052 0.000 1.124 122 K HN 0.213 nan 8.250 nan 0.000 0.437 123 S N 3.180 118.469 115.700 -0.684 0.000 2.730 123 S HA 0.587 5.062 4.470 0.007 0.000 0.284 123 S C -1.741 172.232 174.600 -1.045 0.000 1.153 123 S CA -1.119 56.157 58.200 -1.540 0.000 0.995 123 S CB 1.170 63.171 63.200 -1.999 0.000 1.058 123 S HN 0.545 nan 8.310 nan 0.000 0.552 124 P HA 0.183 nan 4.420 nan 0.000 0.249 124 P C -0.171 177.015 177.300 -0.190 0.000 1.229 124 P CA 0.326 63.134 63.100 -0.487 0.000 0.788 124 P CB -0.558 30.829 31.700 -0.522 0.000 1.072 125 F N -3.184 116.556 119.950 -0.350 0.000 2.677 125 F HA 0.509 5.040 4.527 0.007 0.000 0.388 125 F C 1.200 176.908 175.800 -0.154 0.000 1.400 125 F CA -0.925 56.952 58.000 -0.204 0.000 1.162 125 F CB -1.068 37.823 39.000 -0.181 0.000 1.135 125 F HN -0.397 nan 8.300 nan 0.000 0.516 126 S N 1.053 116.578 115.700 -0.292 0.000 2.374 126 S HA -0.256 4.218 4.470 0.007 0.000 0.227 126 S C 2.357 176.918 174.600 -0.064 0.000 1.037 126 S CA 1.937 60.008 58.200 -0.215 0.000 1.024 126 S CB -0.377 62.719 63.200 -0.174 0.000 0.861 126 S HN 0.690 nan 8.310 nan 0.000 0.456 127 A N 1.136 123.943 122.820 -0.021 0.000 1.978 127 A HA -0.034 4.290 4.320 0.007 0.000 0.220 127 A C 2.109 179.721 177.584 0.047 0.000 1.170 127 A CA 1.176 53.220 52.037 0.012 0.000 0.636 127 A CB -0.644 18.362 19.000 0.011 0.000 0.810 127 A HN 0.473 nan 8.150 nan 0.000 0.448 128 L N -0.575 120.701 121.223 0.088 0.000 2.072 128 L HA -0.154 4.191 4.340 0.007 0.000 0.205 128 L C 2.295 179.264 176.870 0.165 0.000 1.079 128 L CA 1.077 55.988 54.840 0.117 0.000 0.752 128 L CB -0.604 41.540 42.059 0.143 0.000 0.906 128 L HN 0.355 nan 8.230 nan 0.000 0.436 129 N N 0.419 119.232 118.700 0.188 0.000 2.142 129 N HA -0.117 4.628 4.740 0.007 0.000 0.186 129 N C 1.918 177.528 175.510 0.167 0.000 1.023 129 N CA 1.286 54.467 53.050 0.219 0.000 0.852 129 N CB -0.149 38.410 38.487 0.121 0.000 0.998 129 N HN 0.308 nan 8.380 nan 0.000 0.424 130 I N 1.128 121.761 120.570 0.104 0.000 2.226 130 I HA -0.245 3.930 4.170 0.007 0.000 0.245 130 I C 2.315 178.483 176.117 0.085 0.000 1.100 130 I CA 1.032 62.390 61.300 0.097 0.000 1.374 130 I CB -0.283 37.741 38.000 0.041 0.000 1.057 130 I HN 0.060 nan 8.210 nan 0.000 0.413 131 A N 0.392 123.256 122.820 0.074 0.000 1.902 131 A HA -0.147 4.178 4.320 0.007 0.000 0.217 131 A C 2.424 180.059 177.584 0.084 0.000 1.181 131 A CA 1.690 53.760 52.037 0.055 0.000 0.623 131 A CB -0.968 18.061 19.000 0.047 0.000 0.818 131 A HN 0.234 nan 8.150 nan 0.000 0.443 132 V N -0.128 119.871 119.914 0.141 0.000 2.332 132 V HA -0.325 3.799 4.120 0.007 0.000 0.248 132 V C 2.460 178.659 176.094 0.175 0.000 1.055 132 V CA 2.345 64.748 62.300 0.171 0.000 1.038 132 V CB -1.091 30.895 31.823 0.273 0.000 0.651 132 V HN 0.849 nan 8.190 nan 0.000 0.450 133 H N 0.263 119.370 119.070 0.061 0.000 2.293 133 H HA -0.181 4.379 4.556 0.007 0.000 0.300 133 H C 2.410 177.752 175.328 0.023 0.000 1.082 133 H CA 1.927 57.993 56.048 0.031 0.000 1.308 133 H CB 0.191 29.964 29.762 0.019 0.000 1.375 133 H HN 0.528 nan 8.280 nan 0.000 0.495 134 E N 0.515 120.628 120.200 -0.145 0.000 2.110 134 E HA -0.159 4.196 4.350 0.007 0.000 0.193 134 E C 2.554 179.112 176.600 -0.070 0.000 0.988 134 E CA 0.998 57.276 56.400 -0.204 0.000 0.804 134 E CB 0.057 29.669 29.700 -0.148 0.000 0.745 134 E HN 0.512 nan 8.360 nan 0.000 0.458 135 L N 0.673 121.891 121.223 -0.009 0.000 2.093 135 L HA -0.151 4.193 4.340 0.007 0.000 0.208 135 L C 2.515 179.400 176.870 0.025 0.000 1.085 135 L CA 0.743 55.588 54.840 0.009 0.000 0.755 135 L CB -0.205 41.870 42.059 0.027 0.000 0.904 135 L HN 0.042 nan 8.230 nan 0.000 0.435 136 S N -0.414 115.319 115.700 0.054 0.000 2.383 136 S HA -0.177 4.298 4.470 0.007 0.000 0.227 136 S C 1.495 176.130 174.600 0.059 0.000 1.026 136 S CA 1.303 59.544 58.200 0.069 0.000 0.981 136 S CB -0.228 63.035 63.200 0.105 0.000 0.818 136 S HN 0.419 nan 8.310 nan 0.000 0.472 137 D N 0.998 121.426 120.400 0.047 0.000 2.117 137 D HA -0.041 4.603 4.640 0.007 0.000 0.198 137 D C 1.973 178.279 176.300 0.010 0.000 0.982 137 D CA 0.605 54.621 54.000 0.026 0.000 0.828 137 D CB -0.421 40.361 40.800 -0.030 0.000 0.967 137 D HN 0.155 nan 8.370 nan 0.000 0.464 138 V N 0.580 120.492 119.914 -0.003 0.000 2.343 138 V HA -0.160 3.965 4.120 0.007 0.000 0.247 138 V C 2.478 178.578 176.094 0.011 0.000 1.051 138 V CA 2.037 64.337 62.300 0.001 0.000 1.036 138 V CB -0.951 30.867 31.823 -0.009 0.000 0.654 138 V HN 0.270 nan 8.190 nan 0.000 0.451 139 G N -0.596 108.214 108.800 0.016 0.000 2.422 139 G HA2 -0.280 3.684 3.960 0.007 0.000 0.218 139 G HA3 -0.280 3.684 3.960 0.007 0.000 0.218 139 G C 1.727 176.640 174.900 0.022 0.000 1.146 139 G CA 0.811 45.923 45.100 0.020 0.000 0.769 139 G HN 0.387 nan 8.290 nan 0.000 0.547 140 R N 0.666 121.182 120.500 0.026 0.000 2.081 140 R HA -0.015 4.329 4.340 0.007 0.000 0.235 140 R C 2.812 179.123 176.300 0.017 0.000 1.131 140 R CA 1.504 57.619 56.100 0.024 0.000 0.960 140 R CB -0.417 29.900 30.300 0.029 0.000 0.856 140 R HN 0.291 nan 8.270 nan 0.000 0.436 141 A N 1.085 123.915 122.820 0.017 0.000 1.898 141 A HA -0.111 4.213 4.320 0.007 0.000 0.216 141 A C 2.198 179.790 177.584 0.015 0.000 1.181 141 A CA 1.216 53.263 52.037 0.015 0.000 0.620 141 A CB -0.420 18.591 19.000 0.018 0.000 0.819 141 A HN 0.338 nan 8.150 nan 0.000 0.442 142 I N -0.457 120.122 120.570 0.015 0.000 2.226 142 I HA -0.203 3.971 4.170 0.007 0.000 0.245 142 I C 2.298 178.422 176.117 0.011 0.000 1.100 142 I CA 1.020 62.329 61.300 0.014 0.000 1.374 142 I CB -0.265 37.743 38.000 0.013 0.000 1.057 142 I HN 0.143 nan 8.210 nan 0.000 0.413 143 V N 0.832 120.753 119.914 0.011 0.000 2.407 143 V HA -0.264 3.861 4.120 0.007 0.000 0.248 143 V C 2.429 178.523 176.094 -0.000 0.000 1.055 143 V CA 1.736 64.041 62.300 0.008 0.000 1.049 143 V CB -0.783 31.047 31.823 0.012 0.000 0.662 143 V HN 0.383 nan 8.190 nan 0.000 0.455 144 R N 0.311 120.811 120.500 -0.000 0.000 2.241 144 R HA -0.113 4.231 4.340 0.007 0.000 0.224 144 R C 2.066 178.362 176.300 -0.006 0.000 1.101 144 R CA 1.121 57.218 56.100 -0.006 0.000 0.995 144 R CB -0.347 29.951 30.300 -0.003 0.000 0.870 144 R HN 0.618 nan 8.270 nan 0.000 0.463 145 N N 0.754 119.453 118.700 -0.001 0.000 2.135 145 N HA -0.105 4.639 4.740 0.007 0.000 0.186 145 N C 1.901 177.409 175.510 -0.004 0.000 1.027 145 N CA 1.004 54.054 53.050 0.000 0.000 0.849 145 N CB -0.107 38.383 38.487 0.006 0.000 1.002 145 N HN 0.189 nan 8.380 nan 0.000 0.425 146 L N 1.028 122.249 121.223 -0.003 0.000 2.012 146 L HA -0.137 4.207 4.340 0.007 0.000 0.210 146 L C 0.929 177.790 176.870 -0.015 0.000 1.073 146 L CA 0.774 55.610 54.840 -0.005 0.000 0.748 146 L CB -0.753 41.305 42.059 -0.001 0.000 0.891 146 L HN 0.165 nan 8.230 nan 0.000 0.431 147 L N 0.000 121.209 121.223 -0.024 0.000 2.949 147 L HA 0.000 4.345 4.340 0.007 0.000 0.249 147 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 147 L CB 0.000 42.023 42.059 -0.061 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502