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 1upt_1_C DATA FIRST_RESID 19 DATA SEQUENCE RILILGLDGA GKTTILYRLQ VGEVVTTIPT IGFNVETVTY KNLKFQVWDL DATA SEQUENCE GGLTSIRPYW RCYYSNTDAV IYVVDSCDRD RIGISKSELV AXLEEEELRK DATA SEQUENCE AILVVFANKQ DXEQAXTSSE XANSLGLPAL KDRKWQIFKT SATKGTGLDE DATA SEQUENCE AXEWLVETLK SR 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.398 176.300 0.163 0.000 0.893 19 R CA 0.000 56.221 56.100 0.202 0.000 0.921 19 R CB 0.000 30.393 30.300 0.156 0.000 0.687 20 I N 5.687 126.367 120.570 0.184 0.000 2.474 20 I HA 0.412 4.582 4.170 -0.001 0.000 0.294 20 I C -0.273 175.901 176.117 0.094 0.000 1.005 20 I CA -1.054 60.294 61.300 0.081 0.000 1.113 20 I CB 1.940 39.945 38.000 0.007 0.000 1.289 20 I HN 0.399 nan 8.210 nan 0.000 0.436 21 L N 6.587 127.810 121.223 0.001 0.000 2.307 21 L HA 0.556 4.896 4.340 -0.001 0.000 0.284 21 L C -0.463 176.334 176.870 -0.122 0.000 1.023 21 L CA -0.667 54.151 54.840 -0.036 0.000 0.810 21 L CB 1.859 43.872 42.059 -0.078 0.000 1.231 21 L HN 0.446 nan 8.230 nan 0.000 0.423 22 I N 4.844 125.326 120.570 -0.147 0.000 2.307 22 I HA 0.395 4.565 4.170 -0.001 0.000 0.289 22 I C -0.252 175.680 176.117 -0.307 0.000 1.021 22 I CA -0.186 60.978 61.300 -0.227 0.000 1.224 22 I CB 0.996 38.872 38.000 -0.208 0.000 1.376 22 I HN 0.406 nan 8.210 nan 0.000 0.470 23 L N 5.314 126.307 121.223 -0.384 0.000 2.256 23 L HA 1.010 5.349 4.340 -0.001 0.000 0.261 23 L C 0.218 176.737 176.870 -0.586 0.000 1.022 23 L CA -0.859 53.595 54.840 -0.643 0.000 0.828 23 L CB 2.127 43.664 42.059 -0.870 0.000 1.374 23 L HN 0.740 nan 8.230 nan 0.000 0.436 24 G N 0.106 108.587 108.800 -0.532 0.000 2.326 24 G HA2 0.134 4.094 3.960 -0.001 0.000 0.413 24 G HA3 0.134 4.094 3.960 -0.001 0.000 0.413 24 G C -1.404 173.567 174.900 0.118 0.000 1.444 24 G CA -1.141 43.726 45.100 -0.387 0.000 1.002 24 G HN 0.449 nan 8.290 nan 0.000 0.649 25 L N 1.129 122.400 121.223 0.080 0.000 2.476 25 L HA 0.264 4.604 4.340 -0.001 0.000 0.264 25 L C 1.104 178.023 176.870 0.082 0.000 1.224 25 L CA -0.665 54.248 54.840 0.121 0.000 0.821 25 L CB 0.266 42.361 42.059 0.059 0.000 1.101 25 L HN 0.816 nan 8.230 nan 0.000 0.488 26 D N 0.854 121.302 120.400 0.078 0.000 2.506 26 D HA -0.019 4.621 4.640 -0.001 0.000 0.234 26 D C 0.988 177.309 176.300 0.035 0.000 1.143 26 D CA 0.560 54.594 54.000 0.058 0.000 0.871 26 D CB 0.925 41.752 40.800 0.044 0.000 1.190 26 D HN 0.800 nan 8.370 nan 0.000 0.459 27 G N 1.575 110.394 108.800 0.032 0.000 2.245 27 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.264 27 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.264 27 G C 1.104 176.014 174.900 0.017 0.000 0.985 27 G CA 0.867 45.981 45.100 0.023 0.000 0.625 27 G HN 1.012 nan 8.290 nan 0.000 0.536 28 A N -0.169 122.655 122.820 0.007 0.000 2.070 28 A HA 0.445 4.764 4.320 -0.001 0.000 0.220 28 A C 2.759 180.345 177.584 0.004 0.000 1.159 28 A CA 2.466 54.498 52.037 -0.008 0.000 0.656 28 A CB -0.519 18.449 19.000 -0.053 0.000 0.800 28 A HN 2.576 nan 8.150 nan 0.000 0.453 29 G N -1.524 107.283 108.800 0.012 0.000 2.143 29 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.175 29 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.175 29 G C 0.761 175.674 174.900 0.020 0.000 1.004 29 G CA 0.566 45.682 45.100 0.027 0.000 0.671 29 G HN 0.452 nan 8.290 nan 0.000 0.512 30 K N -0.234 120.161 120.400 -0.009 0.000 2.020 30 K HA -0.107 4.213 4.320 -0.001 0.000 0.212 30 K C 2.533 179.126 176.600 -0.012 0.000 1.050 30 K CA 2.068 58.331 56.287 -0.040 0.000 0.929 30 K CB -0.282 32.182 32.500 -0.059 0.000 0.714 30 K HN 0.349 nan 8.250 nan 0.000 0.443 31 T N 0.449 115.026 114.554 0.039 0.000 2.857 31 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 31 T C 1.908 176.700 174.700 0.153 0.000 1.048 31 T CA 1.532 63.692 62.100 0.101 0.000 1.139 31 T CB -0.259 68.696 68.868 0.144 0.000 0.874 31 T HN 0.269 nan 8.240 nan 0.000 0.455 32 T N 2.277 116.900 114.554 0.115 0.000 2.746 32 T HA 0.009 4.359 4.350 -0.001 0.000 0.267 32 T C 1.958 176.716 174.700 0.097 0.000 1.039 32 T CA 0.913 63.083 62.100 0.118 0.000 1.142 32 T CB -0.401 68.514 68.868 0.079 0.000 0.866 32 T HN 0.302 nan 8.240 nan 0.000 0.444 33 I N 0.591 121.199 120.570 0.062 0.000 2.179 33 I HA -0.151 4.019 4.170 -0.001 0.000 0.242 33 I C 2.321 178.435 176.117 -0.006 0.000 1.088 33 I CA 0.789 62.123 61.300 0.056 0.000 1.357 33 I CB -0.396 37.647 38.000 0.072 0.000 1.051 33 I HN 0.156 nan 8.210 nan 0.000 0.409 34 L N 0.431 121.597 121.223 -0.095 0.000 1.997 34 L HA -0.288 4.051 4.340 -0.001 0.000 0.216 34 L C 2.312 178.973 176.870 -0.347 0.000 1.074 34 L CA 2.199 56.876 54.840 -0.272 0.000 0.763 34 L CB -0.988 40.807 42.059 -0.440 0.000 0.890 34 L HN 0.202 nan 8.230 nan 0.000 0.434 35 Y N -1.092 119.219 120.300 0.018 0.000 2.457 35 Y HA -0.078 4.471 4.550 -0.001 0.000 0.292 35 Y C 2.697 178.614 175.900 0.028 0.000 1.125 35 Y CA 1.057 59.169 58.100 0.020 0.000 1.254 35 Y CB -0.420 38.049 38.460 0.014 0.000 1.012 35 Y HN 0.167 nan 8.280 nan 0.000 0.555 36 R N 0.646 121.220 120.500 0.124 0.000 2.081 36 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 36 R C 1.872 178.214 176.300 0.070 0.000 1.131 36 R CA 1.323 57.477 56.100 0.090 0.000 0.960 36 R CB -0.744 29.601 30.300 0.075 0.000 0.856 36 R HN 0.349 nan 8.270 nan 0.000 0.436 37 L N -0.249 121.001 121.223 0.044 0.000 2.156 37 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 37 L C 2.590 179.495 176.870 0.060 0.000 1.095 37 L CA 1.280 56.147 54.840 0.045 0.000 0.770 37 L CB -0.350 41.711 42.059 0.004 0.000 0.914 37 L HN 0.376 nan 8.230 nan 0.000 0.439 38 Q N -0.097 119.726 119.800 0.037 0.000 2.089 38 Q HA -0.093 4.247 4.340 -0.001 0.000 0.195 38 Q C 1.474 177.529 176.000 0.091 0.000 0.963 38 Q CA 1.713 57.552 55.803 0.059 0.000 0.834 38 Q CB 0.527 29.288 28.738 0.039 0.000 0.906 38 Q HN 0.452 nan 8.270 nan 0.000 0.452 39 V N -4.221 115.758 119.914 0.109 0.000 3.166 39 V HA 0.481 4.601 4.120 -0.001 0.000 0.332 39 V C 0.585 176.726 176.094 0.079 0.000 1.434 39 V CA 0.256 62.614 62.300 0.096 0.000 1.121 39 V CB 0.123 32.013 31.823 0.112 0.000 1.062 39 V HN 0.311 nan 8.190 nan 0.000 0.489 40 G N 0.572 109.418 108.800 0.078 0.000 2.416 40 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.301 40 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.301 40 G C 0.011 174.945 174.900 0.057 0.000 0.985 40 G CA 1.424 46.562 45.100 0.064 0.000 0.934 40 G HN 0.848 nan 8.290 nan 0.000 0.513 41 E N -2.009 118.232 120.200 0.068 0.000 2.408 41 E HA 0.528 4.878 4.350 -0.001 0.000 0.275 41 E C -0.204 176.435 176.600 0.066 0.000 0.935 41 E CA -0.982 55.451 56.400 0.056 0.000 0.775 41 E CB 2.188 31.915 29.700 0.044 0.000 1.277 41 E HN 0.082 nan 8.360 nan 0.000 0.455 42 V N 2.229 122.172 119.914 0.048 0.000 2.614 42 V HA 0.271 4.391 4.120 -0.001 0.000 0.291 42 V C -0.169 175.946 176.094 0.035 0.000 1.049 42 V CA -0.184 62.145 62.300 0.048 0.000 1.038 42 V CB 1.181 33.025 31.823 0.035 0.000 0.980 42 V HN 0.383 nan 8.190 nan 0.000 0.481 43 V N 3.128 123.064 119.914 0.037 0.000 2.914 43 V HA 0.413 4.533 4.120 -0.001 0.000 0.314 43 V C 0.163 176.253 176.094 -0.007 0.000 1.084 43 V CA -0.669 61.627 62.300 -0.007 0.000 0.963 43 V CB 2.590 34.378 31.823 -0.059 0.000 1.025 43 V HN 0.914 nan 8.190 nan 0.000 0.432 44 T N 3.095 117.632 114.554 -0.028 0.000 2.884 44 T HA 0.477 4.826 4.350 -0.001 0.000 0.298 44 T C 0.190 174.874 174.700 -0.026 0.000 0.998 44 T CA -0.109 61.979 62.100 -0.020 0.000 1.124 44 T CB 0.718 69.572 68.868 -0.024 0.000 0.931 44 T HN 0.997 nan 8.240 nan 0.000 0.531 45 T N 0.132 114.684 114.554 -0.003 0.000 2.916 45 T HA 0.799 5.149 4.350 -0.001 0.000 0.292 45 T C -0.275 174.429 174.700 0.006 0.000 1.064 45 T CA -1.092 61.011 62.100 0.005 0.000 1.011 45 T CB 0.988 69.877 68.868 0.036 0.000 1.152 45 T HN 0.636 nan 8.240 nan 0.000 0.510 46 I N -1.938 118.638 120.570 0.009 0.000 2.957 46 I HA 0.731 4.901 4.170 -0.001 0.000 0.310 46 I C -2.830 173.302 176.117 0.025 0.000 1.063 46 I CA -3.266 58.041 61.300 0.012 0.000 1.033 46 I CB 1.099 39.101 38.000 0.004 0.000 1.230 46 I HN 0.353 nan 8.210 nan 0.000 0.447 47 P HA 0.066 nan 4.420 nan 0.000 0.262 47 P C -0.651 176.674 177.300 0.042 0.000 1.182 47 P CA 0.212 63.334 63.100 0.037 0.000 0.761 47 P CB 0.179 31.898 31.700 0.032 0.000 0.795 48 T N 5.035 119.624 114.554 0.060 0.000 2.738 48 T HA 0.237 4.586 4.350 -0.001 0.000 0.294 48 T C 0.553 175.299 174.700 0.077 0.000 0.914 48 T CA -0.116 62.023 62.100 0.066 0.000 1.052 48 T CB -0.184 68.738 68.868 0.090 0.000 0.897 48 T HN 0.182 nan 8.240 nan 0.000 0.522 49 I N 4.303 124.905 120.570 0.054 0.000 2.417 49 I HA 0.472 4.642 4.170 -0.001 0.000 0.283 49 I C 1.121 177.273 176.117 0.059 0.000 1.121 49 I CA 0.079 61.421 61.300 0.069 0.000 1.211 49 I CB -0.727 37.303 38.000 0.049 0.000 1.492 49 I HN 0.902 nan 8.210 nan 0.000 0.522 50 G N 5.267 114.134 108.800 0.110 0.000 2.249 50 G HA2 0.070 4.029 3.960 -0.001 0.000 0.089 50 G HA3 0.070 4.029 3.960 -0.001 0.000 0.089 50 G C -1.163 173.850 174.900 0.189 0.000 1.206 50 G CA -0.329 44.817 45.100 0.077 0.000 1.190 50 G HN 0.351 nan 8.290 nan 0.000 0.454 51 F N -0.334 119.693 119.950 0.128 0.000 2.693 51 F HA 0.797 5.324 4.527 -0.001 0.000 0.309 51 F C -1.192 174.651 175.800 0.073 0.000 1.129 51 F CA -1.534 56.526 58.000 0.101 0.000 0.948 51 F CB 0.975 40.067 39.000 0.154 0.000 1.315 51 F HN 0.483 nan 8.300 nan 0.000 0.447 52 N N 0.409 119.274 118.700 0.274 0.000 2.314 52 N HA 0.685 5.424 4.740 -0.001 0.000 0.304 52 N C -1.850 173.710 175.510 0.083 0.000 1.073 52 N CA -1.068 52.082 53.050 0.168 0.000 0.822 52 N CB 2.744 41.319 38.487 0.147 0.000 1.280 52 N HN 0.708 nan 8.380 nan 0.000 0.489 53 V N 1.255 121.137 119.914 -0.052 0.000 2.638 53 V HA 0.563 4.683 4.120 -0.001 0.000 0.306 53 V C -1.463 174.497 176.094 -0.222 0.000 1.052 53 V CA -0.255 61.838 62.300 -0.346 0.000 0.885 53 V CB 1.605 32.880 31.823 -0.914 0.000 0.999 53 V HN 0.603 nan 8.190 nan 0.000 0.424 54 E N 3.063 123.131 120.200 -0.222 0.000 2.383 54 E HA 0.441 4.790 4.350 -0.001 0.000 0.275 54 E C -0.863 175.677 176.600 -0.100 0.000 0.918 54 E CA -0.532 55.790 56.400 -0.130 0.000 0.764 54 E CB 2.291 31.906 29.700 -0.141 0.000 1.252 54 E HN 0.890 nan 8.360 nan 0.000 0.449 55 T N -1.665 112.863 114.554 -0.043 0.000 2.837 55 T HA 0.617 4.967 4.350 -0.001 0.000 0.285 55 T C 0.102 174.825 174.700 0.039 0.000 0.984 55 T CA -0.609 61.494 62.100 0.005 0.000 1.049 55 T CB 0.789 69.659 68.868 0.002 0.000 0.947 55 T HN 0.114 nan 8.240 nan 0.000 0.472 56 V N 3.004 122.980 119.914 0.103 0.000 2.628 56 V HA 0.567 4.687 4.120 -0.001 0.000 0.306 56 V C 0.166 176.390 176.094 0.217 0.000 1.045 56 V CA -0.902 61.485 62.300 0.145 0.000 0.905 56 V CB 2.261 34.173 31.823 0.149 0.000 0.997 56 V HN 1.119 nan 8.190 nan 0.000 0.436 57 T N 4.084 118.748 114.554 0.183 0.000 2.788 57 T HA 0.516 4.866 4.350 -0.001 0.000 0.296 57 T C -1.128 173.722 174.700 0.250 0.000 1.009 57 T CA -0.196 62.002 62.100 0.163 0.000 0.949 57 T CB 0.294 69.202 68.868 0.066 0.000 0.946 57 T HN 0.538 nan 8.240 nan 0.000 0.453 58 Y N 2.738 123.165 120.300 0.211 0.000 2.391 58 Y HA 0.327 4.877 4.550 -0.000 0.000 0.341 58 Y C 0.260 176.253 175.900 0.155 0.000 0.965 58 Y CA -1.127 57.090 58.100 0.195 0.000 1.067 58 Y CB 1.062 39.666 38.460 0.241 0.000 1.199 58 Y HN 0.469 nan 8.280 nan 0.000 0.450 59 K N 4.777 124.978 120.400 -0.332 0.000 3.730 59 K HA -0.354 3.966 4.320 -0.001 0.000 0.276 59 K C -0.486 176.092 176.600 -0.038 0.000 0.904 59 K CA 1.380 57.563 56.287 -0.174 0.000 0.741 59 K CB -1.442 31.022 32.500 -0.060 0.000 1.542 59 K HN 1.010 nan 8.250 nan 0.000 0.446 60 N N -0.241 118.428 118.700 -0.053 0.000 2.669 60 N HA -0.215 4.524 4.740 -0.001 0.000 0.266 60 N C -0.891 174.592 175.510 -0.045 0.000 1.024 60 N CA 0.989 54.015 53.050 -0.040 0.000 0.766 60 N CB -0.180 38.282 38.487 -0.041 0.000 0.898 60 N HN 0.360 nan 8.380 nan 0.000 0.548 61 L N -0.182 121.008 121.223 -0.056 0.000 2.591 61 L HA 0.368 4.708 4.340 -0.001 0.000 0.257 61 L C -0.847 175.821 176.870 -0.337 0.000 0.935 61 L CA -0.482 54.239 54.840 -0.198 0.000 0.873 61 L CB 2.070 44.013 42.059 -0.193 0.000 1.397 61 L HN 0.073 nan 8.230 nan 0.000 0.414 62 K N 3.581 123.698 120.400 -0.472 0.000 2.235 62 K HA 0.619 4.939 4.320 -0.001 0.000 0.266 62 K C -1.484 174.757 176.600 -0.598 0.000 0.980 62 K CA -0.364 55.703 56.287 -0.366 0.000 0.849 62 K CB 1.631 34.029 32.500 -0.171 0.000 1.098 62 K HN 0.212 nan 8.250 nan 0.000 0.445 63 F N 1.273 121.243 119.950 0.033 0.000 2.482 63 F HA 0.257 4.783 4.527 -0.001 0.000 0.331 63 F C 0.414 176.227 175.800 0.020 0.000 1.115 63 F CA -0.875 57.144 58.000 0.031 0.000 0.955 63 F CB 1.749 40.766 39.000 0.027 0.000 1.136 63 F HN 0.327 nan 8.300 nan 0.000 0.452 64 Q N 2.907 122.824 119.800 0.195 0.000 2.337 64 Q HA 0.484 4.824 4.340 -0.001 0.000 0.255 64 Q C -1.402 174.702 176.000 0.174 0.000 0.997 64 Q CA -0.368 55.512 55.803 0.129 0.000 0.925 64 Q CB 1.002 29.832 28.738 0.154 0.000 1.212 64 Q HN 0.590 nan 8.270 nan 0.000 0.436 65 V N 5.020 124.961 119.914 0.044 0.000 2.370 65 V HA 0.327 4.447 4.120 -0.001 0.000 0.283 65 V C -0.940 175.127 176.094 -0.044 0.000 1.023 65 V CA -0.696 61.632 62.300 0.047 0.000 0.857 65 V CB 0.659 32.463 31.823 -0.031 0.000 0.985 65 V HN 0.713 nan 8.190 nan 0.000 0.443 66 W N 2.701 123.958 121.300 -0.072 0.000 2.376 66 W HA 0.519 5.178 4.660 -0.000 0.000 0.312 66 W C -0.102 176.338 176.519 -0.131 0.000 1.060 66 W CA -0.707 56.583 57.345 -0.092 0.000 1.221 66 W CB 1.145 30.521 29.460 -0.141 0.000 1.281 66 W HN 0.586 nan 8.180 nan 0.000 0.456 67 D N 3.993 124.451 120.400 0.097 0.000 2.412 67 D HA 0.342 4.981 4.640 -0.001 0.000 0.224 67 D C -0.956 175.389 176.300 0.074 0.000 1.093 67 D CA -0.166 53.847 54.000 0.021 0.000 0.850 67 D CB 0.595 41.390 40.800 -0.009 0.000 1.046 67 D HN 0.278 nan 8.370 nan 0.000 0.507 68 L N 3.122 124.326 121.223 -0.032 0.000 2.307 68 L HA 0.567 4.906 4.340 -0.001 0.000 0.282 68 L C 1.346 178.305 176.870 0.148 0.000 1.051 68 L CA -1.357 53.489 54.840 0.009 0.000 0.804 68 L CB 1.727 43.649 42.059 -0.228 0.000 1.197 68 L HN 0.466 nan 8.230 nan 0.000 0.431 69 G N 1.083 110.031 108.800 0.246 0.000 2.432 69 G HA2 0.283 4.243 3.960 -0.001 0.000 0.239 69 G HA3 0.283 4.243 3.960 -0.001 0.000 0.239 69 G C 0.780 175.914 174.900 0.389 0.000 1.291 69 G CA 0.084 45.333 45.100 0.248 0.000 0.863 69 G HN 0.902 nan 8.290 nan 0.000 0.560 70 G N 1.262 110.237 108.800 0.292 0.000 3.159 70 G HA2 0.249 4.209 3.960 -0.001 0.000 0.232 70 G HA3 0.249 4.209 3.960 -0.001 0.000 0.232 70 G C 0.726 175.685 174.900 0.097 0.000 1.116 70 G CA -0.517 44.778 45.100 0.324 0.000 0.767 70 G HN 0.512 nan 8.290 nan 0.000 0.547 71 L N 0.948 122.207 121.223 0.059 0.000 2.529 71 L HA 0.008 4.348 4.340 -0.001 0.000 0.287 71 L C 2.186 179.006 176.870 -0.083 0.000 1.241 71 L CA -0.135 54.703 54.840 -0.003 0.000 0.857 71 L CB 0.509 42.575 42.059 0.011 0.000 1.113 71 L HN 0.095 nan 8.230 nan 0.000 0.504 72 T N 0.202 114.702 114.554 -0.091 0.000 2.620 72 T HA -0.247 4.103 4.350 -0.001 0.000 0.267 72 T C 1.841 176.423 174.700 -0.197 0.000 1.044 72 T CA 2.100 64.115 62.100 -0.141 0.000 1.161 72 T CB -0.211 68.600 68.868 -0.095 0.000 0.862 72 T HN 0.888 nan 8.240 nan 0.000 0.438 73 S N 1.684 117.294 115.700 -0.150 0.000 2.447 73 S HA -0.024 4.445 4.470 -0.001 0.000 0.233 73 S C 2.003 176.402 174.600 -0.336 0.000 1.006 73 S CA 1.082 59.176 58.200 -0.177 0.000 0.957 73 S CB -0.769 62.390 63.200 -0.070 0.000 0.773 73 S HN 0.815 nan 8.310 nan 0.000 0.507 74 I N -2.644 117.749 120.570 -0.295 0.000 4.057 74 I HA 0.396 4.566 4.170 -0.001 0.000 0.334 74 I C 2.140 177.975 176.117 -0.469 0.000 1.308 74 I CA -0.503 60.578 61.300 -0.366 0.000 1.125 74 I CB 0.011 38.057 38.000 0.077 0.000 1.034 74 I HN -0.039 nan 8.210 nan 0.000 0.401 75 R N 1.908 122.051 120.500 -0.596 0.000 2.103 75 R HA -0.097 4.243 4.340 -0.001 0.000 0.242 75 R C -0.522 175.225 176.300 -0.922 0.000 1.142 75 R CA 2.207 57.636 56.100 -1.119 0.000 0.960 75 R CB -1.522 28.196 30.300 -0.969 0.000 0.858 75 R HN 0.383 nan 8.270 nan 0.000 0.439 76 P HA -0.144 nan 4.420 nan 0.000 0.223 76 P C 0.173 177.373 177.300 -0.166 0.000 1.144 76 P CA 1.210 64.069 63.100 -0.402 0.000 0.783 76 P CB 0.017 31.471 31.700 -0.410 0.000 0.771 77 Y N -3.511 116.761 120.300 -0.046 0.000 2.511 77 Y HA 0.054 4.603 4.550 -0.001 0.000 0.279 77 Y C 1.834 177.886 175.900 0.253 0.000 1.157 77 Y CA -0.950 57.207 58.100 0.094 0.000 1.300 77 Y CB -1.234 37.333 38.460 0.178 0.000 1.052 77 Y HN -0.023 nan 8.280 nan 0.000 0.529 78 W N 1.851 123.224 121.300 0.122 0.000 2.321 78 W HA -0.220 4.440 4.660 0.000 0.000 0.306 78 W C 2.445 178.721 176.519 -0.405 0.000 1.217 78 W CA 1.956 59.309 57.345 0.013 0.000 1.257 78 W CB -0.940 28.548 29.460 0.046 0.000 1.145 78 W HN 0.230 nan 8.180 nan 0.000 0.509 79 R N -0.352 119.901 120.500 -0.411 0.000 2.159 79 R HA -0.148 4.192 4.340 -0.001 0.000 0.237 79 R C 1.965 177.945 176.300 -0.533 0.000 1.131 79 R CA 1.851 57.331 56.100 -1.034 0.000 0.982 79 R CB -1.613 28.475 30.300 -0.352 0.000 0.868 79 R HN 0.066 nan 8.270 nan 0.000 0.453 80 C N 0.441 119.609 119.300 -0.220 0.000 2.410 80 C HA -0.085 4.375 4.460 -0.001 0.000 0.281 80 C C 1.559 176.319 174.990 -0.384 0.000 1.318 80 C CA 0.412 59.269 59.018 -0.268 0.000 1.776 80 C CB -1.159 26.390 27.740 -0.317 0.000 1.942 80 C HN 0.518 nan 8.230 nan 0.000 0.508 81 Y N -2.429 117.705 120.300 -0.275 0.000 2.468 81 Y HA 0.151 4.701 4.550 -0.001 0.000 0.268 81 Y C 1.917 177.733 175.900 -0.141 0.000 1.177 81 Y CA 0.006 57.924 58.100 -0.304 0.000 1.265 81 Y CB -0.336 37.912 38.460 -0.353 0.000 1.103 81 Y HN 0.284 nan 8.280 nan 0.000 0.522 82 Y N -0.136 120.151 120.300 -0.022 0.000 2.395 82 Y HA 0.009 4.559 4.550 -0.001 0.000 0.293 82 Y C 1.343 177.203 175.900 -0.067 0.000 1.123 82 Y CA -0.528 57.552 58.100 -0.034 0.000 1.227 82 Y CB -0.734 37.731 38.460 0.009 0.000 1.012 82 Y HN -0.162 nan 8.280 nan 0.000 0.552 83 S N 2.352 118.088 115.700 0.060 0.000 2.563 83 S HA -0.061 4.408 4.470 -0.001 0.000 0.294 83 S C 0.526 175.116 174.600 -0.017 0.000 1.279 83 S CA 0.002 58.206 58.200 0.006 0.000 1.069 83 S CB -0.261 62.918 63.200 -0.036 0.000 0.828 83 S HN 0.463 nan 8.310 nan 0.000 0.497 84 N N 0.751 119.449 118.700 -0.004 0.000 2.758 84 N HA -0.136 4.603 4.740 -0.001 0.000 0.248 84 N C -0.777 174.732 175.510 -0.001 0.000 1.076 84 N CA 0.777 53.825 53.050 -0.003 0.000 0.696 84 N CB -1.762 36.723 38.487 -0.004 0.000 0.979 84 N HN 0.559 nan 8.380 nan 0.000 0.550 85 T N 0.301 114.851 114.554 -0.005 0.000 2.749 85 T HA 0.220 4.570 4.350 -0.001 0.000 0.287 85 T C 1.032 175.730 174.700 -0.003 0.000 0.970 85 T CA -0.556 61.538 62.100 -0.010 0.000 0.980 85 T CB 1.420 70.265 68.868 -0.038 0.000 0.924 85 T HN 0.022 nan 8.240 nan 0.000 0.456 86 D N 1.876 122.289 120.400 0.022 0.000 2.216 86 D HA 0.237 4.876 4.640 -0.001 0.000 0.208 86 D C 0.742 177.051 176.300 0.016 0.000 0.960 86 D CA 0.431 54.449 54.000 0.029 0.000 0.861 86 D CB 0.516 41.356 40.800 0.066 0.000 0.985 86 D HN 0.606 nan 8.370 nan 0.000 0.493 87 A N 0.213 123.037 122.820 0.007 0.000 2.572 87 A HA 0.553 4.873 4.320 -0.001 0.000 0.295 87 A C -1.230 176.333 177.584 -0.036 0.000 1.072 87 A CA -0.550 51.484 52.037 -0.006 0.000 0.691 87 A CB 1.983 20.978 19.000 -0.008 0.000 1.291 87 A HN -0.102 nan 8.150 nan 0.000 0.404 88 V N 2.414 122.304 119.914 -0.040 0.000 2.384 88 V HA 0.368 4.487 4.120 -0.001 0.000 0.287 88 V C -0.337 175.719 176.094 -0.065 0.000 1.020 88 V CA -0.200 62.056 62.300 -0.072 0.000 0.850 88 V CB 1.361 33.125 31.823 -0.098 0.000 0.987 88 V HN 0.699 nan 8.190 nan 0.000 0.436 89 I N 5.395 125.869 120.570 -0.159 0.000 2.301 89 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 89 I C -0.843 175.142 176.117 -0.221 0.000 1.046 89 I CA -0.313 60.801 61.300 -0.310 0.000 1.282 89 I CB 0.463 38.103 38.000 -0.601 0.000 1.409 89 I HN 0.572 nan 8.210 nan 0.000 0.484 90 Y N 7.185 127.341 120.300 -0.240 0.000 2.342 90 Y HA 0.484 5.033 4.550 -0.001 0.000 0.338 90 Y C -0.483 175.356 175.900 -0.102 0.000 0.965 90 Y CA -0.585 57.418 58.100 -0.162 0.000 1.159 90 Y CB 1.141 39.547 38.460 -0.090 0.000 1.157 90 Y HN 0.212 nan 8.280 nan 0.000 0.486 91 V N 6.968 126.644 119.914 -0.396 0.000 2.435 91 V HA 0.553 4.672 4.120 -0.001 0.000 0.290 91 V C -0.776 175.174 176.094 -0.241 0.000 1.030 91 V CA -0.837 61.345 62.300 -0.196 0.000 0.881 91 V CB 1.440 33.164 31.823 -0.164 0.000 0.983 91 V HN 0.530 nan 8.190 nan 0.000 0.445 92 V N 3.009 122.887 119.914 -0.060 0.000 2.577 92 V HA 0.350 4.470 4.120 -0.001 0.000 0.303 92 V C -0.516 175.585 176.094 0.010 0.000 1.042 92 V CA -0.716 61.562 62.300 -0.036 0.000 0.872 92 V CB 2.065 33.912 31.823 0.040 0.000 0.998 92 V HN 0.884 nan 8.190 nan 0.000 0.423 93 D N 2.798 123.200 120.400 0.002 0.000 2.342 93 D HA 0.120 4.760 4.640 -0.001 0.000 0.260 93 D C 1.237 177.550 176.300 0.020 0.000 1.278 93 D CA 0.429 54.438 54.000 0.015 0.000 0.910 93 D CB 1.460 42.266 40.800 0.011 0.000 1.079 93 D HN 0.512 nan 8.370 nan 0.000 0.496 94 S N 2.106 117.821 115.700 0.024 0.000 2.419 94 S HA -0.138 4.332 4.470 -0.001 0.000 0.233 94 S C 1.915 176.524 174.600 0.016 0.000 1.016 94 S CA 0.454 58.667 58.200 0.022 0.000 0.974 94 S CB 0.014 63.227 63.200 0.022 0.000 0.786 94 S HN 0.697 nan 8.310 nan 0.000 0.492 95 C N 1.378 120.687 119.300 0.015 0.000 2.481 95 C HA 0.121 4.581 4.460 -0.001 0.000 0.275 95 C C 1.168 176.164 174.990 0.011 0.000 1.419 95 C CA -0.613 58.412 59.018 0.012 0.000 1.773 95 C CB -1.000 26.747 27.740 0.011 0.000 1.862 95 C HN 0.434 nan 8.230 nan 0.000 0.530 96 D N 0.971 121.379 120.400 0.013 0.000 2.558 96 D HA 0.104 4.744 4.640 -0.001 0.000 0.221 96 D C 1.310 177.618 176.300 0.013 0.000 1.143 96 D CA 0.054 54.061 54.000 0.012 0.000 1.010 96 D CB 0.070 40.878 40.800 0.013 0.000 1.068 96 D HN 0.429 nan 8.370 nan 0.000 0.511 97 R N 0.925 121.431 120.500 0.010 0.000 2.115 97 R HA -0.079 4.261 4.340 -0.001 0.000 0.230 97 R C 0.953 177.259 176.300 0.009 0.000 1.111 97 R CA 0.728 56.833 56.100 0.009 0.000 0.976 97 R CB 0.263 30.566 30.300 0.006 0.000 0.870 97 R HN 0.261 nan 8.270 nan 0.000 0.445 98 D N 0.631 121.036 120.400 0.008 0.000 2.178 98 D HA -0.098 4.542 4.640 -0.001 0.000 0.202 98 D C 1.196 177.501 176.300 0.008 0.000 0.974 98 D CA 1.184 55.187 54.000 0.006 0.000 0.841 98 D CB 0.065 40.868 40.800 0.004 0.000 0.953 98 D HN 0.188 nan 8.370 nan 0.000 0.478 99 R N -0.256 120.252 120.500 0.013 0.000 2.468 99 R HA 0.290 4.630 4.340 -0.001 0.000 0.280 99 R C 1.687 178.005 176.300 0.030 0.000 0.963 99 R CA -0.207 55.904 56.100 0.018 0.000 1.083 99 R CB 0.346 30.657 30.300 0.017 0.000 1.200 99 R HN 0.062 nan 8.270 nan 0.000 0.541 100 I N 0.431 121.018 120.570 0.028 0.000 2.394 100 I HA -0.107 4.063 4.170 -0.001 0.000 0.251 100 I C 2.125 178.266 176.117 0.039 0.000 1.136 100 I CA 1.365 62.688 61.300 0.039 0.000 1.425 100 I CB -0.061 37.955 38.000 0.027 0.000 1.079 100 I HN 0.275 nan 8.210 nan 0.000 0.425 101 G N 1.104 109.917 108.800 0.023 0.000 2.442 101 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 101 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 101 G C 1.528 176.444 174.900 0.026 0.000 1.141 101 G CA 0.946 46.055 45.100 0.016 0.000 0.763 101 G HN 0.352 nan 8.290 nan 0.000 0.554 102 I N 1.489 122.079 120.570 0.032 0.000 2.226 102 I HA -0.105 4.065 4.170 -0.001 0.000 0.245 102 I C 2.882 179.053 176.117 0.089 0.000 1.100 102 I CA 1.211 62.534 61.300 0.038 0.000 1.374 102 I CB -1.273 36.742 38.000 0.025 0.000 1.057 102 I HN 0.106 nan 8.210 nan 0.000 0.413 103 S N 0.575 116.352 115.700 0.129 0.000 2.382 103 S HA -0.202 4.268 4.470 -0.001 0.000 0.228 103 S C 2.023 176.749 174.600 0.210 0.000 1.027 103 S CA 1.291 59.648 58.200 0.262 0.000 0.991 103 S CB -0.197 63.164 63.200 0.269 0.000 0.823 103 S HN 0.422 nan 8.310 nan 0.000 0.469 104 K N 1.454 121.909 120.400 0.092 0.000 2.057 104 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 104 K C 2.295 178.894 176.600 -0.001 0.000 1.050 104 K CA 1.606 57.901 56.287 0.013 0.000 0.935 104 K CB -0.291 32.203 32.500 -0.010 0.000 0.715 104 K HN 0.475 nan 8.250 nan 0.000 0.439 105 S N 0.781 116.493 115.700 0.020 0.000 2.399 105 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 105 S C 1.665 176.284 174.600 0.031 0.000 1.022 105 S CA 0.798 59.005 58.200 0.012 0.000 0.983 105 S CB -0.171 63.033 63.200 0.006 0.000 0.803 105 S HN 0.301 nan 8.310 nan 0.000 0.480 106 E N 1.014 121.264 120.200 0.084 0.000 2.107 106 E HA 0.037 4.387 4.350 -0.001 0.000 0.191 106 E C 1.988 178.657 176.600 0.114 0.000 0.982 106 E CA 0.568 57.063 56.400 0.158 0.000 0.809 106 E CB -0.435 29.456 29.700 0.318 0.000 0.756 106 E HN 0.459 nan 8.360 nan 0.000 0.459 107 L N 0.517 121.714 121.223 -0.044 0.000 2.072 107 L HA -0.104 4.235 4.340 -0.001 0.000 0.205 107 L C 2.292 179.074 176.870 -0.146 0.000 1.079 107 L CA 1.057 55.738 54.840 -0.266 0.000 0.752 107 L CB -0.362 41.411 42.059 -0.476 0.000 0.906 107 L HN -0.119 nan 8.230 nan 0.000 0.436 108 V N 0.124 119.987 119.914 -0.086 0.000 2.295 108 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 108 V C 1.868 177.949 176.094 -0.022 0.000 1.049 108 V CA 0.981 63.246 62.300 -0.059 0.000 1.024 108 V CB -1.259 30.539 31.823 -0.042 0.000 0.648 108 V HN 0.523 nan 8.190 nan 0.000 0.447 112 E N 1.061 121.256 120.200 -0.008 0.000 2.435 112 E HA 0.013 4.362 4.350 -0.001 0.000 0.195 112 E C 0.083 176.698 176.600 0.025 0.000 1.029 112 E CA 0.210 56.615 56.400 0.008 0.000 0.865 112 E CB 0.431 30.141 29.700 0.016 0.000 0.833 112 E HN 0.308 nan 8.360 nan 0.000 0.510 113 E N 1.488 121.711 120.200 0.038 0.000 2.324 113 E HA -0.036 4.314 4.350 -0.001 0.000 0.271 113 E C 0.754 177.376 176.600 0.037 0.000 1.028 113 E CA 0.049 56.492 56.400 0.073 0.000 0.890 113 E CB 1.083 30.881 29.700 0.164 0.000 1.004 113 E HN 0.092 nan 8.360 nan 0.000 0.431 114 E N 2.904 123.129 120.200 0.041 0.000 2.118 114 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 114 E C 1.234 177.847 176.600 0.021 0.000 0.992 114 E CA 1.137 57.552 56.400 0.025 0.000 0.804 114 E CB 0.246 29.961 29.700 0.024 0.000 0.741 114 E HN 0.536 nan 8.360 nan 0.000 0.458 115 E N -0.142 120.082 120.200 0.041 0.000 2.204 115 E HA -0.116 4.234 4.350 -0.001 0.000 0.195 115 E C 1.621 178.218 176.600 -0.005 0.000 0.990 115 E CA 0.568 56.990 56.400 0.037 0.000 0.821 115 E CB 0.013 29.768 29.700 0.091 0.000 0.750 115 E HN 0.223 nan 8.360 nan 0.000 0.477 116 L N 0.430 121.624 121.223 -0.049 0.000 2.653 116 L HA 0.163 4.503 4.340 -0.001 0.000 0.231 116 L C 2.093 178.928 176.870 -0.057 0.000 1.153 116 L CA -0.228 54.551 54.840 -0.102 0.000 0.933 116 L CB -0.094 41.827 42.059 -0.230 0.000 1.175 116 L HN 0.045 nan 8.230 nan 0.000 0.473 117 R N 1.586 122.070 120.500 -0.027 0.000 2.159 117 R HA -0.226 4.114 4.340 -0.001 0.000 0.252 117 R C 1.388 177.685 176.300 -0.005 0.000 1.144 117 R CA 1.849 57.942 56.100 -0.011 0.000 0.961 117 R CB 0.065 30.364 30.300 -0.001 0.000 0.877 117 R HN 0.340 nan 8.270 nan 0.000 0.444 118 K N -0.774 119.622 120.400 -0.006 0.000 2.358 118 K HA 0.217 4.537 4.320 -0.001 0.000 0.197 118 K C -0.065 176.537 176.600 0.003 0.000 1.025 118 K CA -0.016 56.272 56.287 0.002 0.000 1.104 118 K CB 1.108 33.609 32.500 0.002 0.000 0.855 118 K HN 0.142 nan 8.250 nan 0.000 0.531 119 A N 1.690 124.504 122.820 -0.011 0.000 2.425 119 A HA 0.214 4.534 4.320 -0.001 0.000 0.249 119 A C 0.166 177.764 177.584 0.024 0.000 1.084 119 A CA -0.353 51.678 52.037 -0.010 0.000 0.781 119 A CB 0.116 19.084 19.000 -0.052 0.000 1.019 119 A HN 0.067 nan 8.150 nan 0.000 0.490 120 I N 1.965 122.559 120.570 0.041 0.000 2.529 120 I HA 0.156 4.326 4.170 -0.001 0.000 0.284 120 I C 0.025 176.226 176.117 0.140 0.000 1.082 120 I CA -0.256 61.106 61.300 0.104 0.000 1.406 120 I CB 0.677 38.715 38.000 0.063 0.000 1.405 120 I HN 0.552 nan 8.210 nan 0.000 0.548 121 L N 8.206 129.572 121.223 0.239 0.000 2.319 121 L HA 0.541 4.881 4.340 -0.001 0.000 0.281 121 L C -0.826 176.246 176.870 0.336 0.000 1.005 121 L CA -0.332 54.632 54.840 0.207 0.000 0.828 121 L CB 1.539 43.685 42.059 0.145 0.000 1.227 121 L HN 0.355 nan 8.230 nan 0.000 0.415 122 V N 6.642 126.735 119.914 0.297 0.000 2.417 122 V HA 0.591 4.710 4.120 -0.001 0.000 0.291 122 V C -0.799 175.478 176.094 0.304 0.000 1.024 122 V CA -0.436 62.085 62.300 0.367 0.000 0.861 122 V CB 2.051 34.191 31.823 0.529 0.000 0.985 122 V HN 0.545 nan 8.190 nan 0.000 0.436 123 V N 7.956 128.073 119.914 0.338 0.000 2.370 123 V HA 0.458 4.578 4.120 -0.001 0.000 0.279 123 V C -0.480 175.918 176.094 0.507 0.000 1.029 123 V CA -0.439 62.053 62.300 0.320 0.000 0.870 123 V CB 1.224 33.161 31.823 0.190 0.000 0.984 123 V HN 0.705 nan 8.190 nan 0.000 0.451 124 F N 3.525 123.541 119.950 0.109 0.000 2.350 124 F HA 0.546 5.073 4.527 -0.000 0.000 0.365 124 F C 0.774 176.604 175.800 0.050 0.000 1.122 124 F CA -1.618 56.432 58.000 0.083 0.000 1.139 124 F CB 1.141 40.161 39.000 0.033 0.000 1.220 124 F HN 0.534 nan 8.300 nan 0.000 0.499 125 A N 4.026 126.962 122.820 0.193 0.000 2.805 125 A HA 0.260 4.579 4.320 -0.001 0.000 0.301 125 A C 0.431 178.063 177.584 0.081 0.000 1.557 125 A CA -0.256 51.844 52.037 0.105 0.000 1.254 125 A CB -0.838 18.199 19.000 0.061 0.000 1.114 125 A HN 0.663 nan 8.150 nan 0.000 0.553 126 N N 1.188 119.943 118.700 0.091 0.000 2.458 126 N HA 0.284 5.024 4.740 -0.001 0.000 0.271 126 N C 0.060 175.596 175.510 0.043 0.000 1.210 126 N CA -0.174 52.920 53.050 0.074 0.000 0.978 126 N CB 0.326 38.872 38.487 0.098 0.000 1.206 126 N HN 0.482 nan 8.380 nan 0.000 0.536 127 K N -0.141 120.279 120.400 0.034 0.000 3.117 127 K HA -0.185 4.134 4.320 -0.001 0.000 0.269 127 K C -0.065 176.546 176.600 0.018 0.000 1.098 127 K CA 0.219 56.520 56.287 0.024 0.000 0.785 127 K CB -1.187 31.327 32.500 0.023 0.000 1.242 127 K HN 0.625 nan 8.250 nan 0.000 0.491 128 Q N 1.037 120.846 119.800 0.014 0.000 2.436 128 Q HA -0.064 4.275 4.340 -0.001 0.000 0.209 128 Q C 1.005 177.009 176.000 0.006 0.000 0.965 128 Q CA 1.087 56.895 55.803 0.009 0.000 0.910 128 Q CB -0.006 28.735 28.738 0.005 0.000 0.980 128 Q HN 0.636 nan 8.270 nan 0.000 0.491 132 Q N 0.866 120.669 119.800 0.005 0.000 2.482 132 Q HA 0.328 4.668 4.340 -0.001 0.000 0.209 132 Q C 0.764 176.768 176.000 0.006 0.000 0.961 132 Q CA 0.627 56.433 55.803 0.005 0.000 0.945 132 Q CB 0.004 28.745 28.738 0.006 0.000 1.012 132 Q HN 0.200 nan 8.270 nan 0.000 0.515 136 S N 0.609 116.304 115.700 -0.008 0.000 2.392 136 S HA -0.176 4.294 4.470 -0.001 0.000 0.232 136 S C 2.071 176.664 174.600 -0.012 0.000 1.041 136 S CA 2.568 60.760 58.200 -0.013 0.000 1.026 136 S CB -0.720 62.461 63.200 -0.031 0.000 0.845 136 S HN 0.764 nan 8.310 nan 0.000 0.465 137 S N 0.386 116.080 115.700 -0.010 0.000 2.355 137 S HA 0.014 4.484 4.470 -0.001 0.000 0.222 137 S C 0.757 175.352 174.600 -0.009 0.000 1.031 137 S CA 0.636 58.833 58.200 -0.007 0.000 0.993 137 S CB -0.475 62.722 63.200 -0.006 0.000 0.859 137 S HN 0.714 nan 8.310 nan 0.000 0.453 141 N N 1.532 120.195 118.700 -0.063 0.000 2.142 141 N HA -0.053 4.686 4.740 -0.001 0.000 0.186 141 N C 1.660 177.137 175.510 -0.056 0.000 1.023 141 N CA 1.871 54.889 53.050 -0.053 0.000 0.852 141 N CB -0.360 38.111 38.487 -0.028 0.000 0.998 141 N HN 0.473 nan 8.380 nan 0.000 0.424 142 S N 0.803 116.477 115.700 -0.045 0.000 2.402 142 S HA 0.077 4.547 4.470 -0.001 0.000 0.229 142 S C 1.876 176.449 174.600 -0.046 0.000 1.021 142 S CA 0.523 58.703 58.200 -0.034 0.000 0.974 142 S CB -0.073 63.117 63.200 -0.016 0.000 0.800 142 S HN 0.243 nan 8.310 nan 0.000 0.484 143 L N 0.755 121.935 121.223 -0.071 0.000 2.558 143 L HA 0.234 4.574 4.340 -0.001 0.000 0.225 143 L C 1.598 178.377 176.870 -0.153 0.000 1.128 143 L CA 0.298 55.080 54.840 -0.097 0.000 0.868 143 L CB -0.484 41.512 42.059 -0.106 0.000 1.006 143 L HN 0.469 nan 8.230 nan 0.000 0.454 144 G N 0.090 108.802 108.800 -0.147 0.000 2.176 144 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.252 144 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.252 144 G C 0.826 175.575 174.900 -0.251 0.000 1.024 144 G CA 0.430 45.436 45.100 -0.156 0.000 0.755 144 G HN 0.318 nan 8.290 nan 0.000 0.507 145 L N -0.488 120.502 121.223 -0.388 0.000 2.056 145 L HA -0.017 4.323 4.340 -0.001 0.000 0.207 145 L C 0.329 176.861 176.870 -0.564 0.000 1.078 145 L CA 1.660 56.032 54.840 -0.781 0.000 0.749 145 L CB -1.294 40.016 42.059 -1.248 0.000 0.901 145 L HN 0.171 nan 8.230 nan 0.000 0.433 146 P HA -0.131 nan 4.420 nan 0.000 0.220 146 P C 1.218 178.563 177.300 0.075 0.000 1.148 146 P CA 1.382 64.555 63.100 0.123 0.000 0.803 146 P CB 0.029 31.784 31.700 0.091 0.000 0.782 147 A N -1.203 121.603 122.820 -0.024 0.000 2.208 147 A HA 0.038 4.357 4.320 -0.001 0.000 0.209 147 A C 0.987 178.566 177.584 -0.009 0.000 1.161 147 A CA 0.160 52.190 52.037 -0.012 0.000 0.782 147 A CB -0.998 17.979 19.000 -0.039 0.000 0.816 147 A HN 0.128 nan 8.150 nan 0.000 0.477 148 L N 1.034 122.237 121.223 -0.034 0.000 2.410 148 L HA 0.161 4.501 4.340 -0.001 0.000 0.273 148 L C 0.142 177.069 176.870 0.096 0.000 1.152 148 L CA 0.187 55.017 54.840 -0.016 0.000 0.855 148 L CB 0.758 42.738 42.059 -0.132 0.000 1.129 148 L HN 0.240 nan 8.230 nan 0.000 0.463 149 K N 2.308 122.747 120.400 0.065 0.000 2.221 149 K HA 0.266 4.586 4.320 -0.001 0.000 0.243 149 K C -0.399 176.245 176.600 0.073 0.000 0.968 149 K CA -0.896 55.437 56.287 0.076 0.000 0.846 149 K CB 1.466 33.994 32.500 0.046 0.000 1.141 149 K HN 0.555 nan 8.250 nan 0.000 0.434 150 D N 0.637 121.080 120.400 0.072 0.000 2.837 150 D HA -0.190 4.450 4.640 -0.001 0.000 0.230 150 D C -0.407 175.941 176.300 0.080 0.000 1.152 150 D CA 1.121 55.158 54.000 0.060 0.000 0.736 150 D CB -0.571 40.252 40.800 0.038 0.000 1.084 150 D HN 0.320 nan 8.370 nan 0.000 0.429 151 R N 0.642 121.222 120.500 0.132 0.000 2.532 151 R HA 0.292 4.632 4.340 -0.001 0.000 0.297 151 R C -0.817 175.623 176.300 0.233 0.000 0.984 151 R CA -0.637 55.573 56.100 0.183 0.000 0.884 151 R CB 1.180 31.611 30.300 0.217 0.000 1.182 151 R HN -0.233 nan 8.270 nan 0.000 0.442 152 K N 5.301 125.816 120.400 0.190 0.000 2.316 152 K HA 0.251 4.571 4.320 -0.001 0.000 0.289 152 K C -0.995 175.835 176.600 0.384 0.000 1.070 152 K CA -0.107 56.301 56.287 0.201 0.000 0.928 152 K CB 0.669 33.251 32.500 0.137 0.000 1.039 152 K HN 0.662 nan 8.250 nan 0.000 0.480 153 W N 2.579 124.028 121.300 0.249 0.000 3.167 153 W HA 0.481 5.141 4.660 -0.000 0.000 0.324 153 W C -1.495 174.970 176.519 -0.090 0.000 1.230 153 W CA -0.834 56.599 57.345 0.146 0.000 1.184 153 W CB 1.206 30.684 29.460 0.031 0.000 1.414 153 W HN 0.376 nan 8.180 nan 0.000 0.551 154 Q N 2.414 122.162 119.800 -0.086 0.000 2.435 154 Q HA 0.653 4.993 4.340 -0.001 0.000 0.282 154 Q C -2.163 173.735 176.000 -0.170 0.000 1.020 154 Q CA -0.690 54.779 55.803 -0.556 0.000 0.820 154 Q CB 3.009 30.753 28.738 -1.657 0.000 1.436 154 Q HN 0.666 nan 8.270 nan 0.000 0.395 155 I N 2.247 122.647 120.570 -0.285 0.000 2.530 155 I HA 0.713 4.883 4.170 -0.001 0.000 0.297 155 I C -1.537 174.234 176.117 -0.576 0.000 1.011 155 I CA -0.795 60.398 61.300 -0.177 0.000 1.107 155 I CB 0.895 38.898 38.000 0.006 0.000 1.285 155 I HN 0.640 nan 8.210 nan 0.000 0.436 156 F N 4.884 124.791 119.950 -0.071 0.000 2.588 156 F HA 0.468 4.995 4.527 -0.001 0.000 0.310 156 F C -0.470 175.242 175.800 -0.146 0.000 1.082 156 F CA -0.807 57.096 58.000 -0.162 0.000 0.929 156 F CB 1.915 40.737 39.000 -0.297 0.000 1.254 156 F HN 0.198 nan 8.300 nan 0.000 0.455 157 K N 1.816 122.252 120.400 0.060 0.000 2.316 157 K HA 0.489 4.808 4.320 -0.001 0.000 0.289 157 K C -0.388 176.185 176.600 -0.046 0.000 1.070 157 K CA -0.326 55.965 56.287 0.006 0.000 0.928 157 K CB 0.871 33.372 32.500 0.002 0.000 1.039 157 K HN 0.704 nan 8.250 nan 0.000 0.480 158 T N -1.312 113.206 114.554 -0.059 0.000 2.900 158 T HA 0.421 4.771 4.350 -0.001 0.000 0.295 158 T C -0.613 174.073 174.700 -0.023 0.000 1.044 158 T CA -0.957 61.088 62.100 -0.092 0.000 0.995 158 T CB 1.808 70.569 68.868 -0.179 0.000 1.072 158 T HN 0.281 nan 8.240 nan 0.000 0.473 159 S N 0.744 116.431 115.700 -0.020 0.000 2.707 159 S HA 0.596 5.065 4.470 -0.001 0.000 0.312 159 S C 1.237 175.845 174.600 0.013 0.000 1.116 159 S CA -0.248 57.955 58.200 0.005 0.000 1.078 159 S CB 0.703 63.905 63.200 0.004 0.000 0.997 159 S HN 1.133 nan 8.310 nan 0.000 0.477 160 A N 3.876 126.718 122.820 0.036 0.000 2.015 160 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 160 A C 2.085 179.693 177.584 0.040 0.000 1.163 160 A CA 2.088 54.154 52.037 0.048 0.000 0.646 160 A CB -1.187 17.853 19.000 0.067 0.000 0.806 160 A HN 0.982 nan 8.150 nan 0.000 0.448 161 T N -2.310 112.264 114.554 0.032 0.000 2.851 161 T HA -0.005 4.344 4.350 -0.001 0.000 0.262 161 T C 1.858 176.571 174.700 0.022 0.000 1.043 161 T CA 1.433 63.550 62.100 0.028 0.000 1.140 161 T CB -0.126 68.756 68.868 0.024 0.000 0.872 161 T HN 0.248 nan 8.240 nan 0.000 0.446 162 K N 1.107 121.517 120.400 0.017 0.000 2.116 162 K HA 0.337 4.657 4.320 -0.001 0.000 0.203 162 K C 1.770 178.377 176.600 0.012 0.000 1.052 162 K CA 1.043 57.337 56.287 0.012 0.000 0.952 162 K CB -0.551 31.954 32.500 0.008 0.000 0.729 162 K HN 0.603 nan 8.250 nan 0.000 0.446 163 G N 0.115 108.921 108.800 0.010 0.000 2.184 163 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.206 163 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.206 163 G C 0.195 175.087 174.900 -0.012 0.000 0.995 163 G CA 0.277 45.381 45.100 0.006 0.000 0.651 163 G HN 0.407 nan 8.290 nan 0.000 0.511 164 T N -1.591 112.952 114.554 -0.018 0.000 2.884 164 T HA 0.570 4.919 4.350 -0.001 0.000 0.298 164 T C 1.662 176.323 174.700 -0.065 0.000 0.998 164 T CA 1.158 63.241 62.100 -0.029 0.000 1.124 164 T CB 1.522 70.379 68.868 -0.018 0.000 0.931 164 T HN 2.145 nan 8.240 nan 0.000 0.531 165 G N 1.998 110.750 108.800 -0.081 0.000 2.199 165 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.254 165 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.254 165 G C 0.663 175.400 174.900 -0.271 0.000 0.982 165 G CA 0.318 45.335 45.100 -0.137 0.000 0.632 165 G HN 0.703 nan 8.290 nan 0.000 0.529 166 L N 0.153 121.243 121.223 -0.223 0.000 2.049 166 L HA 0.071 4.410 4.340 -0.001 0.000 0.203 166 L C 2.570 179.297 176.870 -0.238 0.000 1.074 166 L CA 1.552 56.233 54.840 -0.265 0.000 0.749 166 L CB -0.487 41.507 42.059 -0.108 0.000 0.907 166 L HN 0.128 nan 8.230 nan 0.000 0.439 167 D N 0.207 120.541 120.400 -0.110 0.000 2.158 167 D HA -0.218 4.422 4.640 -0.001 0.000 0.197 167 D C 1.947 178.193 176.300 -0.091 0.000 0.995 167 D CA 1.572 55.562 54.000 -0.017 0.000 0.846 167 D CB 0.091 40.932 40.800 0.069 0.000 0.941 167 D HN 0.419 nan 8.370 nan 0.000 0.456 168 E N 0.786 120.883 120.200 -0.171 0.000 2.122 168 E HA 0.101 4.451 4.350 -0.001 0.000 0.190 168 E C 1.014 177.299 176.600 -0.524 0.000 0.977 168 E CA 0.329 56.608 56.400 -0.202 0.000 0.820 168 E CB 0.001 29.633 29.700 -0.115 0.000 0.770 168 E HN 0.167 nan 8.360 nan 0.000 0.462 172 W N 1.457 122.682 121.300 -0.124 0.000 2.381 172 W HA -0.003 4.657 4.660 -0.001 0.000 0.301 172 W C 1.755 178.274 176.519 -0.000 0.000 1.205 172 W CA 2.165 59.506 57.345 -0.006 0.000 1.285 172 W CB -0.115 29.423 29.460 0.130 0.000 1.133 172 W HN 0.315 nan 8.180 nan 0.000 0.521 173 L N 0.219 121.504 121.223 0.102 0.000 2.056 173 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 173 L C 2.181 178.922 176.870 -0.214 0.000 1.078 173 L CA 2.023 56.819 54.840 -0.073 0.000 0.749 173 L CB -1.293 40.767 42.059 0.002 0.000 0.901 173 L HN -0.045 nan 8.230 nan 0.000 0.433 174 V N -0.160 119.670 119.914 -0.141 0.000 2.307 174 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 174 V C 2.650 178.728 176.094 -0.025 0.000 1.045 174 V CA 1.726 64.030 62.300 0.007 0.000 1.024 174 V CB -0.663 31.265 31.823 0.176 0.000 0.651 174 V HN 0.436 nan 8.190 nan 0.000 0.449 175 E N 0.122 120.268 120.200 -0.089 0.000 2.110 175 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 175 E C 2.297 178.760 176.600 -0.228 0.000 0.988 175 E CA 1.816 58.143 56.400 -0.122 0.000 0.804 175 E CB -0.666 28.969 29.700 -0.109 0.000 0.745 175 E HN 0.584 nan 8.360 nan 0.000 0.458 176 T N 1.669 115.960 114.554 -0.439 0.000 2.821 176 T HA -0.041 4.309 4.350 -0.001 0.000 0.267 176 T C 2.133 176.678 174.700 -0.257 0.000 1.046 176 T CA 0.633 62.437 62.100 -0.494 0.000 1.139 176 T CB -0.143 68.134 68.868 -0.986 0.000 0.871 176 T HN 0.070 nan 8.240 nan 0.000 0.454 177 L N 0.295 121.410 121.223 -0.180 0.000 2.093 177 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 177 L C 2.583 179.438 176.870 -0.026 0.000 1.085 177 L CA 1.251 56.056 54.840 -0.058 0.000 0.755 177 L CB -0.348 41.731 42.059 0.035 0.000 0.904 177 L HN 0.159 nan 8.230 nan 0.000 0.435 178 K N -0.377 120.009 120.400 -0.023 0.000 2.209 178 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 178 K C 1.480 178.062 176.600 -0.030 0.000 1.048 178 K CA 1.198 57.479 56.287 -0.011 0.000 0.940 178 K CB 0.003 32.502 32.500 -0.002 0.000 0.729 178 K HN 0.160 nan 8.250 nan 0.000 0.451 179 S N 0.696 116.362 115.700 -0.057 0.000 2.679 179 S HA 0.204 4.674 4.470 -0.001 0.000 0.233 179 S C -0.450 174.123 174.600 -0.045 0.000 0.951 179 S CA -0.393 57.775 58.200 -0.053 0.000 0.973 179 S CB -0.024 63.132 63.200 -0.073 0.000 0.778 179 S HN 0.268 nan 8.310 nan 0.000 0.477 180 R N 0.000 120.479 120.500 -0.035 0.000 2.786 180 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 180 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 180 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535