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 2jd8_1_U DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 4.006 125.214 121.223 -0.026 0.000 2.262 2 L HA 0.592 4.934 4.340 0.003 0.000 0.288 2 L C 0.443 177.306 176.870 -0.012 0.000 1.035 2 L CA -0.854 53.977 54.840 -0.016 0.000 0.820 2 L CB 1.676 43.706 42.059 -0.049 0.000 1.204 2 L HN 0.529 nan 8.230 nan 0.000 0.424 3 S N 1.450 117.152 115.700 0.003 0.000 2.559 3 S HA -0.093 4.379 4.470 0.003 0.000 0.282 3 S C 1.070 175.665 174.600 -0.008 0.000 1.336 3 S CA -0.056 58.144 58.200 -0.001 0.000 1.037 3 S CB 0.938 64.141 63.200 0.006 0.000 0.853 3 S HN 0.790 nan 8.310 nan 0.000 0.523 4 E N 1.320 121.514 120.200 -0.010 0.000 2.118 4 E HA -0.226 4.126 4.350 0.003 0.000 0.195 4 E C 2.290 178.882 176.600 -0.012 0.000 0.992 4 E CA 1.198 57.589 56.400 -0.015 0.000 0.804 4 E CB -0.051 29.642 29.700 -0.013 0.000 0.741 4 E HN 0.760 nan 8.360 nan 0.000 0.458 5 R N -0.190 120.306 120.500 -0.006 0.000 2.061 5 R HA -0.155 4.187 4.340 0.003 0.000 0.230 5 R C 2.428 178.728 176.300 -0.000 0.000 1.140 5 R CA 1.627 57.724 56.100 -0.004 0.000 0.940 5 R CB -0.250 30.049 30.300 -0.001 0.000 0.839 5 R HN 0.174 nan 8.270 nan 0.000 0.429 6 M N 0.934 120.539 119.600 0.009 0.000 2.106 6 M HA -0.183 4.299 4.480 0.003 0.000 0.259 6 M C 1.946 178.261 176.300 0.026 0.000 1.068 6 M CA 1.538 56.855 55.300 0.027 0.000 1.100 6 M CB -0.502 32.124 32.600 0.044 0.000 1.351 6 M HN 0.293 nan 8.290 nan 0.000 0.404 7 L N -0.165 121.060 121.223 0.003 0.000 2.056 7 L HA -0.149 4.193 4.340 0.003 0.000 0.207 7 L C 2.305 179.159 176.870 -0.027 0.000 1.078 7 L CA 1.897 56.726 54.840 -0.018 0.000 0.749 7 L CB -0.789 41.241 42.059 -0.049 0.000 0.901 7 L HN 0.355 nan 8.230 nan 0.000 0.433 8 K N -0.520 119.865 120.400 -0.026 0.000 2.148 8 K HA -0.130 4.192 4.320 0.003 0.000 0.204 8 K C 1.900 178.477 176.600 -0.037 0.000 1.050 8 K CA 1.086 57.353 56.287 -0.032 0.000 0.942 8 K CB -0.096 32.388 32.500 -0.026 0.000 0.724 8 K HN 0.512 nan 8.250 nan 0.000 0.446 9 A N 1.316 124.120 122.820 -0.026 0.000 1.872 9 A HA -0.093 4.229 4.320 0.003 0.000 0.214 9 A C 2.098 179.643 177.584 -0.065 0.000 1.187 9 A CA 0.955 52.968 52.037 -0.039 0.000 0.614 9 A CB -0.544 18.446 19.000 -0.016 0.000 0.826 9 A HN 0.256 nan 8.150 nan 0.000 0.442 10 L N -0.048 121.172 121.223 -0.005 0.000 2.012 10 L HA -0.245 4.097 4.340 0.003 0.000 0.210 10 L C 2.424 179.236 176.870 -0.097 0.000 1.073 10 L CA 1.439 56.297 54.840 0.030 0.000 0.748 10 L CB -0.664 41.505 42.059 0.184 0.000 0.891 10 L HN 0.427 nan 8.230 nan 0.000 0.431 11 N N -0.237 118.422 118.700 -0.068 0.000 2.166 11 N HA -0.174 4.568 4.740 0.003 0.000 0.186 11 N C 1.413 176.860 175.510 -0.106 0.000 1.019 11 N CA 1.343 54.347 53.050 -0.076 0.000 0.856 11 N CB -0.220 38.230 38.487 -0.060 0.000 0.993 11 N HN 0.341 nan 8.380 nan 0.000 0.426 12 D N 0.893 121.226 120.400 -0.112 0.000 2.087 12 D HA -0.174 4.468 4.640 0.003 0.000 0.192 12 D C 1.960 178.154 176.300 -0.176 0.000 0.993 12 D CA 1.102 55.037 54.000 -0.108 0.000 0.828 12 D CB -0.389 40.357 40.800 -0.090 0.000 0.968 12 D HN 0.182 nan 8.370 nan 0.000 0.448 13 Q N 0.743 120.354 119.800 -0.314 0.000 2.135 13 Q HA -0.121 4.221 4.340 0.003 0.000 0.204 13 Q C 2.228 177.874 176.000 -0.589 0.000 0.981 13 Q CA 0.968 56.456 55.803 -0.525 0.000 0.856 13 Q CB -0.650 27.585 28.738 -0.839 0.000 0.902 13 Q HN 0.385 nan 8.270 nan 0.000 0.425 14 L N 0.146 121.039 121.223 -0.549 0.000 1.971 14 L HA -0.292 4.050 4.340 0.003 0.000 0.215 14 L C 1.879 178.718 176.870 -0.051 0.000 1.072 14 L CA 2.059 56.774 54.840 -0.208 0.000 0.758 14 L CB -0.472 41.579 42.059 -0.014 0.000 0.889 14 L HN 0.385 nan 8.230 nan 0.000 0.433 15 N N -0.487 118.190 118.700 -0.037 0.000 2.244 15 N HA -0.188 4.554 4.740 0.003 0.000 0.183 15 N C 1.855 177.417 175.510 0.087 0.000 1.016 15 N CA 1.115 54.186 53.050 0.036 0.000 0.866 15 N CB -0.165 38.338 38.487 0.026 0.000 0.980 15 N HN 0.415 nan 8.380 nan 0.000 0.430 16 R N 1.146 121.665 120.500 0.032 0.000 2.091 16 R HA -0.082 4.260 4.340 0.003 0.000 0.238 16 R C 1.868 178.290 176.300 0.203 0.000 1.136 16 R CA 0.996 57.167 56.100 0.118 0.000 0.959 16 R CB -0.000 30.284 30.300 -0.026 0.000 0.856 16 R HN 0.251 nan 8.270 nan 0.000 0.437 17 E N 0.735 121.007 120.200 0.120 0.000 2.077 17 E HA -0.173 4.179 4.350 0.003 0.000 0.193 17 E C 2.137 178.874 176.600 0.228 0.000 0.989 17 E CA 1.065 57.599 56.400 0.223 0.000 0.800 17 E CB -0.184 29.671 29.700 0.258 0.000 0.746 17 E HN 0.367 nan 8.360 nan 0.000 0.452 18 L N -0.057 121.276 121.223 0.183 0.000 2.141 18 L HA -0.176 4.166 4.340 0.003 0.000 0.209 18 L C 2.571 179.553 176.870 0.187 0.000 1.094 18 L CA 1.013 55.945 54.840 0.154 0.000 0.763 18 L CB -0.575 41.546 42.059 0.104 0.000 0.908 18 L HN 0.098 nan 8.230 nan 0.000 0.437 19 Y N 0.818 121.203 120.300 0.142 0.000 2.181 19 Y HA -0.272 4.280 4.550 0.003 0.000 0.288 19 Y C 2.779 178.764 175.900 0.141 0.000 1.146 19 Y CA 1.612 59.815 58.100 0.171 0.000 1.164 19 Y CB -0.267 38.299 38.460 0.178 0.000 0.982 19 Y HN 0.059 nan 8.280 nan 0.000 0.515 20 S N 0.572 116.340 115.700 0.114 0.000 2.359 20 S HA -0.318 4.154 4.470 0.003 0.000 0.223 20 S C 2.319 176.842 174.600 -0.128 0.000 1.039 20 S CA 1.479 59.647 58.200 -0.053 0.000 1.042 20 S CB -1.125 62.294 63.200 0.364 0.000 0.915 20 S HN 0.684 nan 8.310 nan 0.000 0.439 21 A N 0.680 123.565 122.820 0.108 0.000 1.884 21 A HA -0.224 4.098 4.320 0.003 0.000 0.219 21 A C 2.042 179.717 177.584 0.152 0.000 1.197 21 A CA 2.131 54.264 52.037 0.159 0.000 0.637 21 A CB -1.107 17.967 19.000 0.124 0.000 0.827 21 A HN 0.563 nan 8.150 nan 0.000 0.450 22 Y N -0.468 119.768 120.300 -0.106 0.000 2.242 22 Y HA -0.071 4.482 4.550 0.004 0.000 0.291 22 Y C 2.095 177.890 175.900 -0.175 0.000 1.137 22 Y CA 1.018 59.084 58.100 -0.057 0.000 1.181 22 Y CB -0.544 37.877 38.460 -0.065 0.000 0.989 22 Y HN 0.274 nan 8.280 nan 0.000 0.527 23 L N -0.564 120.347 121.223 -0.520 0.000 1.970 23 L HA -0.277 4.065 4.340 0.003 0.000 0.212 23 L C 2.063 178.724 176.870 -0.349 0.000 1.071 23 L CA 2.050 56.511 54.840 -0.633 0.000 0.751 23 L CB -1.424 40.012 42.059 -1.038 0.000 0.889 23 L HN 0.189 nan 8.230 nan 0.000 0.432 24 Y N -1.148 119.104 120.300 -0.079 0.000 2.207 24 Y HA -0.276 4.275 4.550 0.003 0.000 0.287 24 Y C 2.475 178.464 175.900 0.149 0.000 1.156 24 Y CA 1.656 59.771 58.100 0.026 0.000 1.182 24 Y CB -1.181 37.308 38.460 0.049 0.000 0.979 24 Y HN 0.255 nan 8.280 nan 0.000 0.521 25 F N 0.033 120.038 119.950 0.092 0.000 2.171 25 F HA -0.222 4.307 4.527 0.003 0.000 0.300 25 F C 2.344 178.155 175.800 0.018 0.000 1.090 25 F CA 0.800 58.841 58.000 0.069 0.000 1.293 25 F CB -0.064 38.987 39.000 0.085 0.000 1.013 25 F HN 0.056 nan 8.300 nan 0.000 0.486 26 A N 0.542 123.309 122.820 -0.090 0.000 1.898 26 A HA -0.199 4.123 4.320 0.003 0.000 0.216 26 A C 2.171 179.797 177.584 0.070 0.000 1.181 26 A CA 1.616 53.579 52.037 -0.124 0.000 0.620 26 A CB -0.738 18.208 19.000 -0.089 0.000 0.819 26 A HN 0.466 nan 8.150 nan 0.000 0.442 27 M N -0.382 119.241 119.600 0.038 0.000 2.106 27 M HA -0.219 4.263 4.480 0.003 0.000 0.259 27 M C 2.563 178.997 176.300 0.224 0.000 1.068 27 M CA 1.519 56.783 55.300 -0.060 0.000 1.100 27 M CB -0.577 31.923 32.600 -0.167 0.000 1.351 27 M HN 0.506 nan 8.290 nan 0.000 0.404 28 A N 0.637 123.624 122.820 0.279 0.000 1.869 28 A HA -0.205 4.117 4.320 0.003 0.000 0.218 28 A C 2.380 180.067 177.584 0.173 0.000 1.203 28 A CA 2.479 54.702 52.037 0.311 0.000 0.638 28 A CB -1.208 17.993 19.000 0.335 0.000 0.831 28 A HN 0.542 nan 8.150 nan 0.000 0.450 29 A N -1.800 121.013 122.820 -0.012 0.000 1.933 29 A HA -0.098 4.224 4.320 0.003 0.000 0.218 29 A C 2.141 179.755 177.584 0.050 0.000 1.175 29 A CA 1.816 53.818 52.037 -0.058 0.000 0.628 29 A CB -0.784 18.090 19.000 -0.209 0.000 0.814 29 A HN 0.881 nan 8.150 nan 0.000 0.444 30 Y N -0.478 119.796 120.300 -0.044 0.000 2.163 30 Y HA -0.180 4.371 4.550 0.002 0.000 0.288 30 Y C 1.837 177.669 175.900 -0.114 0.000 1.136 30 Y CA 1.782 59.831 58.100 -0.084 0.000 1.147 30 Y CB -0.611 37.802 38.460 -0.078 0.000 0.987 30 Y HN 0.235 nan 8.280 nan 0.000 0.509 31 F N 0.927 120.784 119.950 -0.155 0.000 2.216 31 F HA -0.128 4.400 4.527 0.002 0.000 0.300 31 F C 2.456 178.175 175.800 -0.135 0.000 1.085 31 F CA 1.800 59.651 58.000 -0.248 0.000 1.326 31 F CB -0.816 38.181 39.000 -0.004 0.000 1.027 31 F HN 0.136 nan 8.300 nan 0.000 0.497 32 E N 0.435 120.705 120.200 0.116 0.000 2.077 32 E HA -0.260 4.092 4.350 0.003 0.000 0.193 32 E C 1.753 178.361 176.600 0.014 0.000 0.989 32 E CA 1.627 58.074 56.400 0.078 0.000 0.800 32 E CB -0.265 29.478 29.700 0.071 0.000 0.746 32 E HN 0.414 nan 8.360 nan 0.000 0.452 33 D N -1.139 119.240 120.400 -0.035 0.000 2.219 33 D HA -0.132 4.510 4.640 0.003 0.000 0.205 33 D C 1.407 177.667 176.300 -0.066 0.000 0.970 33 D CA 0.495 54.470 54.000 -0.041 0.000 0.851 33 D CB 0.028 40.806 40.800 -0.036 0.000 0.943 33 D HN 0.166 nan 8.370 nan 0.000 0.488 34 L N -0.246 120.898 121.223 -0.132 0.000 2.599 34 L HA 0.305 4.647 4.340 0.003 0.000 0.230 34 L C 1.827 178.676 176.870 -0.034 0.000 1.141 34 L CA 1.247 56.009 54.840 -0.129 0.000 0.877 34 L CB -0.446 41.447 42.059 -0.277 0.000 1.009 34 L HN 0.353 nan 8.230 nan 0.000 0.447 35 G N -0.550 108.249 108.800 -0.001 0.000 2.159 35 G HA2 -0.287 3.675 3.960 0.003 0.000 0.256 35 G HA3 -0.287 3.675 3.960 0.003 0.000 0.256 35 G C 0.502 175.427 174.900 0.043 0.000 0.977 35 G CA 0.306 45.422 45.100 0.026 0.000 0.652 35 G HN 0.294 nan 8.290 nan 0.000 0.531 36 L N 1.155 122.420 121.223 0.069 0.000 2.598 36 L HA 0.304 4.646 4.340 0.003 0.000 0.241 36 L C 1.744 178.699 176.870 0.142 0.000 1.244 36 L CA -0.475 54.436 54.840 0.117 0.000 1.198 36 L CB 0.120 42.270 42.059 0.151 0.000 1.448 36 L HN 0.243 nan 8.230 nan 0.000 0.406 37 E N 1.335 121.580 120.200 0.074 0.000 2.147 37 E HA -0.235 4.117 4.350 0.003 0.000 0.199 37 E C 2.000 178.634 176.600 0.057 0.000 1.005 37 E CA 1.488 57.927 56.400 0.065 0.000 0.810 37 E CB 0.113 29.828 29.700 0.025 0.000 0.736 37 E HN 0.838 nan 8.360 nan 0.000 0.460 38 G N 0.700 109.504 108.800 0.006 0.000 2.434 38 G HA2 -0.236 3.726 3.960 0.003 0.000 0.214 38 G HA3 -0.236 3.726 3.960 0.003 0.000 0.214 38 G C 1.310 176.169 174.900 -0.069 0.000 1.202 38 G CA 0.483 45.541 45.100 -0.070 0.000 0.788 38 G HN 0.136 nan 8.290 nan 0.000 0.539 39 F N 1.909 121.758 119.950 -0.167 0.000 2.091 39 F HA -0.079 4.449 4.527 0.002 0.000 0.299 39 F C 3.151 178.904 175.800 -0.078 0.000 1.103 39 F CA 1.270 59.070 58.000 -0.333 0.000 1.228 39 F CB -0.417 38.016 39.000 -0.945 0.000 0.984 39 F HN 0.245 nan 8.300 nan 0.000 0.477 40 A N 0.415 123.395 122.820 0.267 0.000 1.873 40 A HA -0.268 4.054 4.320 0.003 0.000 0.218 40 A C 2.118 179.855 177.584 0.256 0.000 1.193 40 A CA 2.270 54.493 52.037 0.311 0.000 0.629 40 A CB -0.961 18.187 19.000 0.248 0.000 0.826 40 A HN 0.409 nan 8.150 nan 0.000 0.447 41 N N -1.818 116.988 118.700 0.177 0.000 2.244 41 N HA -0.172 4.570 4.740 0.003 0.000 0.183 41 N C 1.433 177.023 175.510 0.134 0.000 1.016 41 N CA 1.323 54.450 53.050 0.129 0.000 0.866 41 N CB -0.522 38.007 38.487 0.070 0.000 0.980 41 N HN 0.777 nan 8.380 nan 0.000 0.430 42 W N 1.627 122.913 121.300 -0.024 0.000 2.335 42 W HA -0.099 4.565 4.660 0.006 0.000 0.311 42 W C 2.146 178.666 176.519 0.002 0.000 1.213 42 W CA 1.251 58.571 57.345 -0.042 0.000 1.274 42 W CB -0.025 29.378 29.460 -0.094 0.000 1.148 42 W HN -0.053 nan 8.180 nan 0.000 0.498 43 M N 0.413 120.274 119.600 0.437 0.000 2.132 43 M HA -0.167 4.316 4.480 0.003 0.000 0.263 43 M C 1.828 178.228 176.300 0.167 0.000 1.065 43 M CA 1.746 57.253 55.300 0.345 0.000 1.122 43 M CB -1.420 31.456 32.600 0.460 0.000 1.365 43 M HN 0.046 nan 8.290 nan 0.000 0.411 44 K N 0.151 120.659 120.400 0.180 0.000 2.103 44 K HA -0.092 4.230 4.320 0.003 0.000 0.207 44 K C 2.061 178.643 176.600 -0.030 0.000 1.048 44 K CA 1.523 57.884 56.287 0.123 0.000 0.930 44 K CB -0.295 32.287 32.500 0.136 0.000 0.716 44 K HN 0.296 nan 8.250 nan 0.000 0.444 45 A N 1.112 123.856 122.820 -0.128 0.000 1.930 45 A HA -0.219 4.103 4.320 0.003 0.000 0.217 45 A C 2.157 179.554 177.584 -0.313 0.000 1.175 45 A CA 1.450 53.346 52.037 -0.236 0.000 0.627 45 A CB -0.378 18.425 19.000 -0.328 0.000 0.815 45 A HN 0.217 nan 8.150 nan 0.000 0.443 46 Q N -0.091 119.450 119.800 -0.431 0.000 2.079 46 Q HA 0.005 4.347 4.340 0.003 0.000 0.200 46 Q C 2.093 177.985 176.000 -0.180 0.000 0.974 46 Q CA 2.028 57.554 55.803 -0.463 0.000 0.840 46 Q CB -0.633 27.667 28.738 -0.730 0.000 0.898 46 Q HN 0.539 nan 8.270 nan 0.000 0.430 47 A N 0.617 123.429 122.820 -0.013 0.000 1.892 47 A HA -0.300 4.022 4.320 0.003 0.000 0.218 47 A C 1.958 179.531 177.584 -0.018 0.000 1.188 47 A CA 2.007 54.094 52.037 0.085 0.000 0.631 47 A CB -0.784 18.278 19.000 0.103 0.000 0.822 47 A HN 0.593 nan 8.150 nan 0.000 0.447 48 E N -0.905 119.248 120.200 -0.079 0.000 2.077 48 E HA -0.232 4.120 4.350 0.003 0.000 0.193 48 E C 2.099 178.635 176.600 -0.106 0.000 0.989 48 E CA 1.171 57.517 56.400 -0.091 0.000 0.800 48 E CB -0.207 29.434 29.700 -0.098 0.000 0.746 48 E HN 0.811 nan 8.360 nan 0.000 0.452 49 E N 0.687 120.791 120.200 -0.160 0.000 2.130 49 E HA -0.245 4.107 4.350 0.003 0.000 0.196 49 E C 1.831 178.225 176.600 -0.343 0.000 0.998 49 E CA 1.040 57.306 56.400 -0.223 0.000 0.806 49 E CB 0.190 29.732 29.700 -0.264 0.000 0.738 49 E HN 0.178 nan 8.360 nan 0.000 0.459 50 E N 0.278 120.351 120.200 -0.212 0.000 2.107 50 E HA -0.128 4.224 4.350 0.003 0.000 0.191 50 E C 2.252 178.878 176.600 0.044 0.000 0.982 50 E CA 0.569 56.906 56.400 -0.106 0.000 0.809 50 E CB -0.165 29.617 29.700 0.137 0.000 0.756 50 E HN 0.446 nan 8.360 nan 0.000 0.459 51 I N 1.110 121.695 120.570 0.026 0.000 2.208 51 I HA -0.226 3.946 4.170 0.003 0.000 0.245 51 I C 2.527 178.691 176.117 0.078 0.000 1.097 51 I CA 1.393 62.723 61.300 0.050 0.000 1.363 51 I CB -0.679 37.322 38.000 0.002 0.000 1.051 51 I HN 0.121 nan 8.210 nan 0.000 0.413 52 G N 0.023 108.846 108.800 0.038 0.000 2.476 52 G HA2 -0.290 3.672 3.960 0.003 0.000 0.218 52 G HA3 -0.290 3.672 3.960 0.003 0.000 0.218 52 G C 1.388 176.448 174.900 0.267 0.000 1.164 52 G CA 1.195 46.350 45.100 0.092 0.000 0.768 52 G HN 0.489 nan 8.290 nan 0.000 0.560 53 H N 0.622 119.851 119.070 0.266 0.000 2.319 53 H HA -0.031 4.526 4.556 0.003 0.000 0.299 53 H C 3.059 178.704 175.328 0.528 0.000 1.092 53 H CA 0.578 56.919 56.048 0.490 0.000 1.302 53 H CB -0.029 30.108 29.762 0.625 0.000 1.373 53 H HN 0.440 nan 8.280 nan 0.000 0.497 54 A N 1.501 124.616 122.820 0.491 0.000 1.869 54 A HA -0.225 4.097 4.320 0.003 0.000 0.218 54 A C 2.447 180.262 177.584 0.384 0.000 1.203 54 A CA 1.853 54.126 52.037 0.393 0.000 0.638 54 A CB -1.090 18.053 19.000 0.239 0.000 0.831 54 A HN 0.300 nan 8.150 nan 0.000 0.450 55 L N -1.332 120.034 121.223 0.238 0.000 2.081 55 L HA -0.249 4.093 4.340 0.003 0.000 0.212 55 L C 2.845 179.865 176.870 0.250 0.000 1.080 55 L CA 1.785 56.714 54.840 0.149 0.000 0.754 55 L CB -0.514 41.551 42.059 0.011 0.000 0.893 55 L HN 0.367 nan 8.230 nan 0.000 0.433 56 R N -0.869 119.788 120.500 0.262 0.000 2.091 56 R HA -0.166 4.176 4.340 0.003 0.000 0.238 56 R C 2.289 178.776 176.300 0.311 0.000 1.136 56 R CA 1.621 57.855 56.100 0.223 0.000 0.959 56 R CB -0.358 30.010 30.300 0.114 0.000 0.856 56 R HN 0.201 nan 8.270 nan 0.000 0.437 57 F N -0.851 119.352 119.950 0.422 0.000 2.113 57 F HA -0.221 4.308 4.527 0.003 0.000 0.297 57 F C 2.255 178.176 175.800 0.202 0.000 1.103 57 F CA 1.337 59.519 58.000 0.304 0.000 1.248 57 F CB -0.750 38.371 39.000 0.203 0.000 0.999 57 F HN 0.018 nan 8.300 nan 0.000 0.475 58 Y N 1.768 122.230 120.300 0.270 0.000 2.069 58 Y HA -0.352 4.200 4.550 0.003 0.000 0.278 58 Y C 2.301 178.290 175.900 0.149 0.000 1.175 58 Y CA 2.120 60.321 58.100 0.167 0.000 1.134 58 Y CB -0.864 37.716 38.460 0.199 0.000 0.965 58 Y HN 0.000 nan 8.280 nan 0.000 0.498 59 N N -0.861 118.141 118.700 0.504 0.000 2.166 59 N HA -0.238 4.504 4.740 0.003 0.000 0.186 59 N C 1.763 177.330 175.510 0.095 0.000 1.019 59 N CA 1.706 54.947 53.050 0.318 0.000 0.856 59 N CB -1.030 37.591 38.487 0.222 0.000 0.993 59 N HN 0.587 nan 8.380 nan 0.000 0.426 60 Y N 1.579 121.802 120.300 -0.129 0.000 2.163 60 Y HA 0.004 4.556 4.550 0.004 0.000 0.288 60 Y C 2.233 177.953 175.900 -0.301 0.000 1.136 60 Y CA 1.037 58.913 58.100 -0.374 0.000 1.147 60 Y CB -0.436 37.380 38.460 -1.073 0.000 0.987 60 Y HN -0.094 nan 8.280 nan 0.000 0.509 61 I N -0.739 119.625 120.570 -0.344 0.000 2.118 61 I HA -0.402 3.770 4.170 0.003 0.000 0.241 61 I C 1.940 177.746 176.117 -0.518 0.000 1.070 61 I CA 1.770 62.796 61.300 -0.458 0.000 1.327 61 I CB -0.608 37.136 38.000 -0.425 0.000 1.034 61 I HN 0.204 nan 8.210 nan 0.000 0.405 62 Y N 0.791 120.922 120.300 -0.281 0.000 2.181 62 Y HA -0.266 4.286 4.550 0.003 0.000 0.288 62 Y C 2.337 178.102 175.900 -0.224 0.000 1.146 62 Y CA 1.275 59.233 58.100 -0.237 0.000 1.164 62 Y CB -0.753 37.582 38.460 -0.209 0.000 0.982 62 Y HN 0.207 nan 8.280 nan 0.000 0.515 63 D N -0.459 119.868 120.400 -0.122 0.000 2.265 63 D HA -0.120 4.522 4.640 0.003 0.000 0.208 63 D C 1.551 177.692 176.300 -0.266 0.000 0.977 63 D CA 0.936 54.832 54.000 -0.173 0.000 0.871 63 D CB -0.023 40.670 40.800 -0.179 0.000 0.925 63 D HN 0.175 nan 8.370 nan 0.000 0.485 64 R N 0.287 120.538 120.500 -0.416 0.000 2.427 64 R HA 0.099 4.441 4.340 0.003 0.000 0.262 64 R C 0.371 176.544 176.300 -0.211 0.000 0.943 64 R CA -0.270 55.618 56.100 -0.354 0.000 1.081 64 R CB -0.530 29.462 30.300 -0.514 0.000 1.166 64 R HN 0.001 nan 8.270 nan 0.000 0.534 65 N N -0.435 118.173 118.700 -0.154 0.000 2.850 65 N HA -0.136 4.606 4.740 0.003 0.000 0.249 65 N C 0.132 175.583 175.510 -0.098 0.000 1.060 65 N CA 1.055 54.060 53.050 -0.076 0.000 0.825 65 N CB -1.035 37.415 38.487 -0.062 0.000 1.132 65 N HN 0.433 nan 8.380 nan 0.000 0.564 66 G N -0.055 108.626 108.800 -0.198 0.000 2.588 66 G HA2 0.506 4.468 3.960 0.003 0.000 0.281 66 G HA3 0.506 4.468 3.960 0.003 0.000 0.281 66 G C -0.219 174.486 174.900 -0.327 0.000 1.236 66 G CA -0.205 44.748 45.100 -0.244 0.000 0.969 66 G HN 0.436 nan 8.290 nan 0.000 0.504 67 R N -0.750 119.564 120.500 -0.310 0.000 2.561 67 R HA 0.503 4.845 4.340 0.003 0.000 0.297 67 R C -0.979 175.103 176.300 -0.362 0.000 0.969 67 R CA -0.532 55.393 56.100 -0.291 0.000 0.879 67 R CB 1.638 31.889 30.300 -0.082 0.000 1.178 67 R HN 0.331 nan 8.270 nan 0.000 0.445 68 V N 3.777 123.408 119.914 -0.471 0.000 2.649 68 V HA 0.291 4.413 4.120 0.003 0.000 0.292 68 V C -0.024 176.012 176.094 -0.097 0.000 1.055 68 V CA -0.095 62.021 62.300 -0.308 0.000 1.023 68 V CB 1.382 32.995 31.823 -0.350 0.000 0.992 68 V HN 0.826 nan 8.190 nan 0.000 0.480 69 E N 4.162 124.328 120.200 -0.057 0.000 2.224 69 E HA 0.498 4.850 4.350 0.003 0.000 0.265 69 E C -1.473 175.135 176.600 0.013 0.000 0.878 69 E CA -0.683 55.711 56.400 -0.011 0.000 0.759 69 E CB 1.444 31.132 29.700 -0.020 0.000 1.164 69 E HN 0.589 nan 8.360 nan 0.000 0.414 70 L N 4.018 125.261 121.223 0.034 0.000 2.292 70 L HA 0.440 4.782 4.340 0.003 0.000 0.284 70 L C -0.018 176.867 176.870 0.024 0.000 1.065 70 L CA -0.666 54.198 54.840 0.040 0.000 0.806 70 L CB 0.866 42.960 42.059 0.058 0.000 1.175 70 L HN 0.487 nan 8.230 nan 0.000 0.431 71 D N 0.834 121.247 120.400 0.021 0.000 2.392 71 D HA 0.266 4.908 4.640 0.003 0.000 0.246 71 D C -0.340 175.972 176.300 0.019 0.000 1.013 71 D CA -0.554 53.456 54.000 0.015 0.000 0.993 71 D CB 1.461 42.267 40.800 0.009 0.000 1.219 71 D HN 0.556 nan 8.370 nan 0.000 0.538 72 E N -0.290 119.919 120.200 0.016 0.000 2.404 72 E HA 0.279 4.631 4.350 0.003 0.000 0.261 72 E C -0.459 176.164 176.600 0.038 0.000 1.074 72 E CA -0.183 56.230 56.400 0.020 0.000 0.917 72 E CB 0.505 30.216 29.700 0.019 0.000 0.965 72 E HN 0.263 nan 8.360 nan 0.000 0.433 73 I N 3.372 123.969 120.570 0.044 0.000 2.306 73 I HA 0.229 4.401 4.170 0.003 0.000 0.288 73 I C -1.903 174.325 176.117 0.185 0.000 1.036 73 I CA -2.285 59.085 61.300 0.117 0.000 1.221 73 I CB 0.752 38.765 38.000 0.022 0.000 1.385 73 I HN 0.495 nan 8.210 nan 0.000 0.472 74 P HA -0.012 nan 4.420 nan 0.000 0.269 74 P C -0.411 177.085 177.300 0.325 0.000 1.209 74 P CA -0.535 62.654 63.100 0.149 0.000 0.776 74 P CB 0.663 32.346 31.700 -0.029 0.000 0.876 75 K N 3.827 124.363 120.400 0.226 0.000 2.440 75 K HA 0.020 4.343 4.320 0.003 0.000 0.275 75 K C -1.655 175.064 176.600 0.197 0.000 1.082 75 K CA -0.854 55.558 56.287 0.208 0.000 1.135 75 K CB -0.291 32.264 32.500 0.091 0.000 0.864 75 K HN 0.368 nan 8.250 nan 0.000 0.479 76 P HA 0.231 nan 4.420 nan 0.000 0.276 76 P C -2.678 174.576 177.300 -0.078 0.000 1.252 76 P CA -1.515 61.639 63.100 0.092 0.000 0.802 76 P CB 0.136 31.736 31.700 -0.167 0.000 1.035 77 P HA 0.124 nan 4.420 nan 0.000 0.268 77 P C 0.915 177.906 177.300 -0.515 0.000 1.204 77 P CA -0.058 62.788 63.100 -0.424 0.000 0.768 77 P CB 0.612 31.878 31.700 -0.725 0.000 0.842 78 K N 1.555 121.687 120.400 -0.447 0.000 2.097 78 K HA -0.078 4.244 4.320 0.003 0.000 0.205 78 K C 0.474 176.835 176.600 -0.399 0.000 1.050 78 K CA 1.269 57.362 56.287 -0.323 0.000 0.938 78 K CB 0.333 32.704 32.500 -0.215 0.000 0.718 78 K HN 0.541 nan 8.250 nan 0.000 0.442 79 E N -1.190 118.531 120.200 -0.799 0.000 2.390 79 E HA 0.216 4.568 4.350 0.003 0.000 0.277 79 E C -1.646 174.353 176.600 -1.001 0.000 0.939 79 E CA -0.871 55.145 56.400 -0.640 0.000 0.769 79 E CB 1.357 30.860 29.700 -0.328 0.000 1.251 79 E HN 0.065 nan 8.360 nan 0.000 0.450 80 W N 1.020 121.834 121.300 -0.811 0.000 3.032 80 W HA 0.254 4.915 4.660 0.003 0.000 0.341 80 W C 0.611 176.936 176.519 -0.325 0.000 1.202 80 W CA -0.404 56.600 57.345 -0.568 0.000 1.132 80 W CB 1.633 30.689 29.460 -0.673 0.000 1.465 80 W HN 0.712 nan 8.180 nan 0.000 0.576 81 E N 0.555 120.804 120.200 0.081 0.000 2.285 81 E HA -0.063 4.290 4.350 0.003 0.000 0.194 81 E C 0.510 177.201 176.600 0.151 0.000 0.997 81 E CA 0.975 57.427 56.400 0.087 0.000 0.845 81 E CB 0.449 30.189 29.700 0.067 0.000 0.782 81 E HN 0.308 nan 8.360 nan 0.000 0.491 82 S N -2.358 113.462 115.700 0.199 0.000 2.578 82 S HA 0.179 4.651 4.470 0.003 0.000 0.272 82 S C -2.689 172.058 174.600 0.245 0.000 1.145 82 S CA -1.238 57.090 58.200 0.213 0.000 0.835 82 S CB 1.471 64.750 63.200 0.132 0.000 1.104 82 S HN -0.309 nan 8.310 nan 0.000 0.458 83 P HA -0.120 nan 4.420 nan 0.000 0.216 83 P C 1.706 179.189 177.300 0.305 0.000 1.154 83 P CA 1.022 64.318 63.100 0.326 0.000 0.865 83 P CB 0.005 31.760 31.700 0.091 0.000 0.789 84 L N -0.551 120.780 121.223 0.179 0.000 2.046 84 L HA -0.127 4.215 4.340 0.003 0.000 0.208 84 L C 1.990 178.972 176.870 0.188 0.000 1.077 84 L CA 2.120 57.060 54.840 0.167 0.000 0.747 84 L CB -1.023 41.099 42.059 0.104 0.000 0.896 84 L HN -0.269 nan 8.230 nan 0.000 0.432 85 K N -0.057 120.435 120.400 0.154 0.000 2.148 85 K HA 0.040 4.362 4.320 0.003 0.000 0.204 85 K C 2.107 178.748 176.600 0.067 0.000 1.050 85 K CA 1.248 57.622 56.287 0.146 0.000 0.942 85 K CB -0.607 31.989 32.500 0.159 0.000 0.724 85 K HN 0.491 nan 8.250 nan 0.000 0.446 86 A N -0.189 122.571 122.820 -0.100 0.000 1.877 86 A HA -0.136 4.186 4.320 0.003 0.000 0.216 86 A C 2.007 179.419 177.584 -0.286 0.000 1.186 86 A CA 1.324 52.986 52.037 -0.625 0.000 0.620 86 A CB -0.795 17.807 19.000 -0.662 0.000 0.822 86 A HN 0.275 nan 8.150 nan 0.000 0.443 87 F N 0.070 120.017 119.950 -0.006 0.000 2.234 87 F HA -0.112 4.418 4.527 0.005 0.000 0.299 87 F C 2.429 178.294 175.800 0.107 0.000 1.087 87 F CA 1.739 59.774 58.000 0.059 0.000 1.340 87 F CB -0.146 38.880 39.000 0.044 0.000 1.031 87 F HN 0.309 nan 8.300 nan 0.000 0.500 88 E N -0.040 120.305 120.200 0.241 0.000 2.072 88 E HA -0.193 4.159 4.350 0.003 0.000 0.191 88 E C 2.413 179.162 176.600 0.248 0.000 0.985 88 E CA 0.968 57.523 56.400 0.259 0.000 0.801 88 E CB -0.309 29.516 29.700 0.208 0.000 0.750 88 E HN 0.364 nan 8.360 nan 0.000 0.452 89 A N 1.521 124.439 122.820 0.163 0.000 1.892 89 A HA -0.233 4.090 4.320 0.003 0.000 0.218 89 A C 2.413 180.114 177.584 0.195 0.000 1.188 89 A CA 2.008 54.155 52.037 0.183 0.000 0.631 89 A CB -0.927 18.208 19.000 0.224 0.000 0.822 89 A HN 0.321 nan 8.150 nan 0.000 0.447 90 A N -1.626 121.268 122.820 0.124 0.000 1.883 90 A HA -0.176 4.146 4.320 0.003 0.000 0.217 90 A C 2.200 180.035 177.584 0.418 0.000 1.186 90 A CA 1.899 54.090 52.037 0.257 0.000 0.624 90 A CB -0.878 18.192 19.000 0.117 0.000 0.822 90 A HN 0.775 nan 8.150 nan 0.000 0.444 91 Y N 0.380 120.817 120.300 0.229 0.000 2.293 91 Y HA -0.094 4.458 4.550 0.004 0.000 0.291 91 Y C 2.238 178.270 175.900 0.220 0.000 1.137 91 Y CA 1.934 60.171 58.100 0.229 0.000 1.202 91 Y CB -0.257 38.321 38.460 0.197 0.000 0.990 91 Y HN 0.358 nan 8.280 nan 0.000 0.537 92 E N -0.812 119.498 120.200 0.184 0.000 2.106 92 E HA -0.187 4.165 4.350 0.003 0.000 0.192 92 E C 2.058 178.751 176.600 0.155 0.000 0.984 92 E CA 1.544 57.993 56.400 0.082 0.000 0.806 92 E CB -0.469 29.308 29.700 0.129 0.000 0.750 92 E HN 0.674 nan 8.360 nan 0.000 0.458 93 H N 0.266 119.441 119.070 0.173 0.000 2.357 93 H HA -0.020 4.537 4.556 0.003 0.000 0.301 93 H C 1.696 177.202 175.328 0.297 0.000 1.082 93 H CA 1.833 58.036 56.048 0.259 0.000 1.342 93 H CB 0.284 30.178 29.762 0.221 0.000 1.389 93 H HN 0.046 nan 8.280 nan 0.000 0.511 94 E N 0.744 121.109 120.200 0.275 0.000 2.110 94 E HA -0.142 4.210 4.350 0.003 0.000 0.193 94 E C 2.146 178.754 176.600 0.013 0.000 0.988 94 E CA 0.827 57.332 56.400 0.176 0.000 0.804 94 E CB -0.086 29.784 29.700 0.282 0.000 0.745 94 E HN 0.511 nan 8.360 nan 0.000 0.458 95 K N 0.063 120.434 120.400 -0.049 0.000 2.063 95 K HA -0.162 4.160 4.320 0.003 0.000 0.208 95 K C 2.023 178.611 176.600 -0.020 0.000 1.048 95 K CA 1.319 57.558 56.287 -0.079 0.000 0.928 95 K CB -0.304 32.109 32.500 -0.145 0.000 0.713 95 K HN 0.061 nan 8.250 nan 0.000 0.442 96 F N 1.695 121.555 119.950 -0.151 0.000 2.084 96 F HA -0.184 4.345 4.527 0.003 0.000 0.296 96 F C 1.780 177.463 175.800 -0.195 0.000 1.111 96 F CA 1.180 59.084 58.000 -0.160 0.000 1.224 96 F CB -0.210 38.685 39.000 -0.176 0.000 0.991 96 F HN -0.130 nan 8.300 nan 0.000 0.471 97 I N 0.235 120.487 120.570 -0.530 0.000 2.163 97 I HA -0.299 3.873 4.170 0.003 0.000 0.243 97 I C 2.553 178.413 176.117 -0.427 0.000 1.085 97 I CA 1.573 62.549 61.300 -0.541 0.000 1.347 97 I CB -1.714 36.151 38.000 -0.226 0.000 1.044 97 I HN 0.189 nan 8.210 nan 0.000 0.408 98 S N 0.442 115.939 115.700 -0.338 0.000 2.359 98 S HA -0.257 4.215 4.470 0.003 0.000 0.223 98 S C 2.056 176.217 174.600 -0.733 0.000 1.039 98 S CA 1.596 59.493 58.200 -0.505 0.000 1.042 98 S CB -0.270 62.700 63.200 -0.384 0.000 0.915 98 S HN 0.382 nan 8.310 nan 0.000 0.439 99 K N 0.902 121.042 120.400 -0.433 0.000 2.063 99 K HA -0.086 4.237 4.320 0.003 0.000 0.208 99 K C 2.242 178.691 176.600 -0.251 0.000 1.048 99 K CA 1.518 57.669 56.287 -0.227 0.000 0.928 99 K CB -0.252 32.216 32.500 -0.053 0.000 0.713 99 K HN 0.254 nan 8.250 nan 0.000 0.442 100 S N 1.093 116.555 115.700 -0.396 0.000 2.400 100 S HA -0.117 4.355 4.470 0.003 0.000 0.232 100 S C 1.818 176.270 174.600 -0.247 0.000 1.025 100 S CA 0.980 58.973 58.200 -0.345 0.000 0.993 100 S CB -0.134 62.763 63.200 -0.506 0.000 0.808 100 S HN 0.259 nan 8.310 nan 0.000 0.478 101 I N 0.411 120.802 120.570 -0.299 0.000 2.353 101 I HA -0.071 4.101 4.170 0.003 0.000 0.248 101 I C 1.941 178.009 176.117 -0.081 0.000 1.119 101 I CA 1.170 62.350 61.300 -0.200 0.000 1.417 101 I CB -1.414 36.455 38.000 -0.219 0.000 1.078 101 I HN 0.257 nan 8.210 nan 0.000 0.421 102 Y N 1.620 121.892 120.300 -0.048 0.000 2.224 102 Y HA -0.170 4.382 4.550 0.003 0.000 0.289 102 Y C 2.625 178.507 175.900 -0.031 0.000 1.146 102 Y CA 0.751 58.832 58.100 -0.032 0.000 1.182 102 Y CB -1.027 37.415 38.460 -0.030 0.000 0.983 102 Y HN 0.302 nan 8.280 nan 0.000 0.524 103 E N -0.135 120.120 120.200 0.091 0.000 2.072 103 E HA -0.167 4.185 4.350 0.003 0.000 0.191 103 E C 2.231 178.846 176.600 0.025 0.000 0.985 103 E CA 0.861 57.286 56.400 0.042 0.000 0.801 103 E CB -0.366 29.335 29.700 0.002 0.000 0.750 103 E HN 0.373 nan 8.360 nan 0.000 0.452 104 L N 0.392 121.622 121.223 0.011 0.000 2.046 104 L HA -0.192 4.150 4.340 0.003 0.000 0.208 104 L C 2.442 179.341 176.870 0.048 0.000 1.077 104 L CA 1.043 55.899 54.840 0.027 0.000 0.747 104 L CB -0.260 41.818 42.059 0.031 0.000 0.896 104 L HN 0.153 nan 8.230 nan 0.000 0.432 105 A N -0.470 122.387 122.820 0.060 0.000 1.902 105 A HA -0.182 4.140 4.320 0.003 0.000 0.217 105 A C 2.446 180.050 177.584 0.034 0.000 1.181 105 A CA 1.670 53.742 52.037 0.058 0.000 0.623 105 A CB -0.709 18.341 19.000 0.085 0.000 0.818 105 A HN 0.456 nan 8.150 nan 0.000 0.443 106 A N -0.275 122.566 122.820 0.036 0.000 1.858 106 A HA -0.031 4.291 4.320 0.003 0.000 0.216 106 A C 2.121 179.708 177.584 0.004 0.000 1.190 106 A CA 1.726 53.772 52.037 0.015 0.000 0.617 106 A CB -0.750 18.261 19.000 0.019 0.000 0.827 106 A HN 0.822 nan 8.150 nan 0.000 0.443 107 L N 0.006 121.236 121.223 0.011 0.000 2.043 107 L HA -0.159 4.183 4.340 0.003 0.000 0.212 107 L C 2.566 179.437 176.870 0.001 0.000 1.075 107 L CA 2.411 57.255 54.840 0.007 0.000 0.752 107 L CB -0.881 41.186 42.059 0.012 0.000 0.891 107 L HN 0.358 nan 8.230 nan 0.000 0.432 108 A N -0.919 121.906 122.820 0.008 0.000 1.902 108 A HA -0.223 4.099 4.320 0.003 0.000 0.217 108 A C 2.218 179.765 177.584 -0.061 0.000 1.181 108 A CA 1.716 53.750 52.037 -0.005 0.000 0.623 108 A CB -0.671 18.340 19.000 0.019 0.000 0.818 108 A HN 0.598 nan 8.150 nan 0.000 0.443 109 E N -0.725 119.438 120.200 -0.061 0.000 2.110 109 E HA -0.202 4.151 4.350 0.003 0.000 0.193 109 E C 2.076 178.619 176.600 -0.094 0.000 0.988 109 E CA 1.166 57.506 56.400 -0.101 0.000 0.804 109 E CB -0.057 29.605 29.700 -0.063 0.000 0.745 109 E HN 0.776 nan 8.360 nan 0.000 0.458 110 E N 0.930 121.098 120.200 -0.054 0.000 2.072 110 E HA -0.187 4.166 4.350 0.003 0.000 0.190 110 E C 1.187 177.761 176.600 -0.043 0.000 0.982 110 E CA 0.833 57.209 56.400 -0.039 0.000 0.803 110 E CB 0.130 29.818 29.700 -0.020 0.000 0.755 110 E HN 0.290 nan 8.360 nan 0.000 0.453 111 E N 0.598 120.773 120.200 -0.042 0.000 2.512 111 E HA -0.057 4.295 4.350 0.003 0.000 0.195 111 E C -0.058 176.507 176.600 -0.057 0.000 1.083 111 E CA 0.063 56.444 56.400 -0.033 0.000 0.873 111 E CB -0.047 29.646 29.700 -0.013 0.000 0.897 111 E HN 0.175 nan 8.360 nan 0.000 0.514 112 K N 1.467 121.794 120.400 -0.123 0.000 2.975 112 K HA -0.179 4.143 4.320 0.003 0.000 0.257 112 K C -0.187 176.276 176.600 -0.228 0.000 1.005 112 K CA 0.678 56.819 56.287 -0.244 0.000 0.738 112 K CB -0.881 31.554 32.500 -0.108 0.000 1.236 112 K HN 0.102 nan 8.250 nan 0.000 0.483 113 D N 0.150 120.463 120.400 -0.144 0.000 2.608 113 D HA 0.053 4.695 4.640 0.003 0.000 0.224 113 D C 0.655 176.959 176.300 0.007 0.000 1.123 113 D CA -0.109 53.884 54.000 -0.011 0.000 1.030 113 D CB -0.105 40.717 40.800 0.036 0.000 1.093 113 D HN 0.205 nan 8.370 nan 0.000 0.497 114 Y N 0.768 121.109 120.300 0.069 0.000 2.193 114 Y HA -0.265 4.287 4.550 0.003 0.000 0.285 114 Y C 2.662 178.620 175.900 0.096 0.000 1.166 114 Y CA 1.223 59.365 58.100 0.071 0.000 1.181 114 Y CB -0.142 38.353 38.460 0.057 0.000 0.976 114 Y HN 0.265 nan 8.280 nan 0.000 0.520 115 S N -0.723 115.143 115.700 0.277 0.000 2.348 115 S HA -0.191 4.281 4.470 0.003 0.000 0.221 115 S C 2.090 176.847 174.600 0.262 0.000 1.033 115 S CA 1.856 60.216 58.200 0.265 0.000 1.010 115 S CB -0.656 62.702 63.200 0.263 0.000 0.891 115 S HN 0.500 nan 8.310 nan 0.000 0.442 116 T N 1.899 116.604 114.554 0.252 0.000 2.746 116 T HA -0.098 4.254 4.350 0.003 0.000 0.267 116 T C 1.910 176.682 174.700 0.119 0.000 1.039 116 T CA 1.486 63.667 62.100 0.136 0.000 1.142 116 T CB -0.277 68.700 68.868 0.182 0.000 0.866 116 T HN 0.202 nan 8.240 nan 0.000 0.444 117 R N 2.067 122.629 120.500 0.104 0.000 2.096 117 R HA -0.012 4.330 4.340 0.003 0.000 0.240 117 R C 2.358 178.707 176.300 0.082 0.000 1.139 117 R CA 1.960 58.103 56.100 0.072 0.000 0.952 117 R CB -1.066 29.253 30.300 0.031 0.000 0.854 117 R HN 0.365 nan 8.270 nan 0.000 0.436 118 A N -0.458 122.436 122.820 0.122 0.000 1.969 118 A HA -0.088 4.234 4.320 0.003 0.000 0.218 118 A C 2.100 179.744 177.584 0.101 0.000 1.169 118 A CA 1.228 53.335 52.037 0.116 0.000 0.635 118 A CB -0.849 18.238 19.000 0.146 0.000 0.810 118 A HN 0.542 nan 8.150 nan 0.000 0.445 119 F N 0.694 120.586 119.950 -0.096 0.000 2.134 119 F HA -0.108 4.421 4.527 0.004 0.000 0.299 119 F C 1.581 177.334 175.800 -0.078 0.000 1.097 119 F CA 1.654 59.525 58.000 -0.215 0.000 1.264 119 F CB -0.303 38.254 39.000 -0.739 0.000 1.001 119 F HN 0.121 nan 8.300 nan 0.000 0.479 120 L N 0.195 121.239 121.223 -0.297 0.000 2.395 120 L HA -0.070 4.272 4.340 0.003 0.000 0.218 120 L C 2.344 179.166 176.870 -0.080 0.000 1.130 120 L CA 0.383 55.047 54.840 -0.292 0.000 0.826 120 L CB -0.721 41.293 42.059 -0.076 0.000 0.941 120 L HN 0.081 nan 8.230 nan 0.000 0.451 121 E N -0.149 120.029 120.200 -0.037 0.000 2.097 121 E HA -0.297 4.055 4.350 0.003 0.000 0.196 121 E C 1.800 178.379 176.600 -0.035 0.000 1.000 121 E CA 1.625 58.021 56.400 -0.007 0.000 0.804 121 E CB -0.307 29.401 29.700 0.013 0.000 0.740 121 E HN 0.602 nan 8.360 nan 0.000 0.454 122 W N 0.403 121.554 121.300 -0.249 0.000 2.338 122 W HA -0.232 4.431 4.660 0.005 0.000 0.304 122 W C 2.028 178.283 176.519 -0.441 0.000 1.212 122 W CA 1.640 58.772 57.345 -0.355 0.000 1.264 122 W CB -0.511 28.663 29.460 -0.476 0.000 1.142 122 W HN -0.008 nan 8.180 nan 0.000 0.512 123 F N -0.126 119.784 119.950 -0.067 0.000 2.186 123 F HA -0.138 4.391 4.527 0.003 0.000 0.299 123 F C 2.228 177.900 175.800 -0.214 0.000 1.090 123 F CA 1.460 59.366 58.000 -0.157 0.000 1.307 123 F CB -0.887 38.050 39.000 -0.106 0.000 1.019 123 F HN -0.194 nan 8.300 nan 0.000 0.489 124 I N 0.148 120.721 120.570 0.006 0.000 2.127 124 I HA -0.363 3.809 4.170 0.003 0.000 0.241 124 I C 2.128 178.194 176.117 -0.086 0.000 1.075 124 I CA 1.363 62.670 61.300 0.012 0.000 1.334 124 I CB -0.499 37.543 38.000 0.071 0.000 1.040 124 I HN 0.143 nan 8.210 nan 0.000 0.405 125 N N 0.377 118.955 118.700 -0.203 0.000 2.188 125 N HA -0.216 4.527 4.740 0.003 0.000 0.184 125 N C 1.814 177.100 175.510 -0.374 0.000 1.018 125 N CA 1.186 54.074 53.050 -0.270 0.000 0.858 125 N CB -0.286 38.019 38.487 -0.304 0.000 0.989 125 N HN 0.362 nan 8.380 nan 0.000 0.426 126 E N 1.103 120.939 120.200 -0.606 0.000 2.150 126 E HA -0.105 4.247 4.350 0.003 0.000 0.193 126 E C 1.668 178.113 176.600 -0.258 0.000 0.985 126 E CA 1.087 57.116 56.400 -0.618 0.000 0.814 126 E CB -0.018 29.042 29.700 -1.067 0.000 0.752 126 E HN 0.144 nan 8.360 nan 0.000 0.466 127 Q N -0.121 119.582 119.800 -0.160 0.000 2.167 127 Q HA -0.045 4.297 4.340 0.003 0.000 0.202 127 Q C 2.304 178.303 176.000 -0.001 0.000 0.970 127 Q CA 1.044 56.823 55.803 -0.040 0.000 0.855 127 Q CB -0.300 28.405 28.738 -0.054 0.000 0.911 127 Q HN 0.278 nan 8.270 nan 0.000 0.438 128 V N 1.707 121.608 119.914 -0.021 0.000 2.252 128 V HA -0.251 3.871 4.120 0.003 0.000 0.249 128 V C 2.459 178.563 176.094 0.017 0.000 1.056 128 V CA 2.132 64.440 62.300 0.013 0.000 1.022 128 V CB -0.533 31.284 31.823 -0.010 0.000 0.641 128 V HN 0.408 nan 8.190 nan 0.000 0.445 129 E N -0.035 120.146 120.200 -0.032 0.000 2.051 129 E HA -0.239 4.113 4.350 0.003 0.000 0.192 129 E C 2.235 178.866 176.600 0.052 0.000 0.991 129 E CA 1.421 57.815 56.400 -0.011 0.000 0.799 129 E CB -0.108 29.552 29.700 -0.067 0.000 0.748 129 E HN 0.610 nan 8.360 nan 0.000 0.449 130 E N 0.771 121.010 120.200 0.066 0.000 2.058 130 E HA -0.203 4.149 4.350 0.003 0.000 0.194 130 E C 2.100 178.822 176.600 0.202 0.000 0.997 130 E CA 1.118 57.603 56.400 0.142 0.000 0.801 130 E CB -0.247 29.555 29.700 0.171 0.000 0.746 130 E HN 0.448 nan 8.360 nan 0.000 0.450 131 E N 0.543 120.863 120.200 0.199 0.000 2.051 131 E HA -0.147 4.205 4.350 0.003 0.000 0.192 131 E C 2.078 178.840 176.600 0.271 0.000 0.991 131 E CA 0.987 57.569 56.400 0.303 0.000 0.799 131 E CB -0.136 29.726 29.700 0.269 0.000 0.748 131 E HN 0.209 nan 8.360 nan 0.000 0.449 132 A N 1.252 124.171 122.820 0.165 0.000 1.940 132 A HA -0.236 4.086 4.320 0.003 0.000 0.219 132 A C 2.300 179.932 177.584 0.081 0.000 1.176 132 A CA 2.140 54.236 52.037 0.100 0.000 0.631 132 A CB -0.659 18.379 19.000 0.063 0.000 0.814 132 A HN 0.347 nan 8.150 nan 0.000 0.446 133 S N -0.888 114.886 115.700 0.124 0.000 2.414 133 S HA -0.045 4.428 4.470 0.003 0.000 0.227 133 S C 1.711 176.417 174.600 0.176 0.000 1.022 133 S CA 1.232 59.520 58.200 0.147 0.000 0.958 133 S CB -0.512 62.808 63.200 0.200 0.000 0.797 133 S HN 0.230 nan 8.310 nan 0.000 0.493 134 V N 1.713 121.763 119.914 0.227 0.000 2.407 134 V HA 0.003 4.125 4.120 0.003 0.000 0.245 134 V C 2.723 178.842 176.094 0.043 0.000 1.041 134 V CA 1.881 64.335 62.300 0.256 0.000 1.040 134 V CB -0.728 31.328 31.823 0.388 0.000 0.671 134 V HN 0.425 nan 8.190 nan 0.000 0.455 135 K N 0.854 121.194 120.400 -0.100 0.000 2.063 135 K HA -0.189 4.133 4.320 0.003 0.000 0.208 135 K C 2.098 178.590 176.600 -0.181 0.000 1.048 135 K CA 1.621 57.731 56.287 -0.294 0.000 0.928 135 K CB -0.303 32.031 32.500 -0.276 0.000 0.713 135 K HN 0.332 nan 8.250 nan 0.000 0.442 136 K N -0.167 120.163 120.400 -0.117 0.000 2.063 136 K HA -0.118 4.205 4.320 0.003 0.000 0.208 136 K C 2.036 178.508 176.600 -0.213 0.000 1.048 136 K CA 1.841 58.046 56.287 -0.138 0.000 0.928 136 K CB -0.184 32.255 32.500 -0.102 0.000 0.713 136 K HN 0.199 nan 8.250 nan 0.000 0.442 137 I N 0.766 121.167 120.570 -0.283 0.000 2.500 137 I HA -0.204 3.968 4.170 0.003 0.000 0.252 137 I C 2.273 178.101 176.117 -0.482 0.000 1.142 137 I CA 0.506 61.502 61.300 -0.507 0.000 1.451 137 I CB -0.016 37.455 38.000 -0.882 0.000 1.093 137 I HN 0.170 nan 8.210 nan 0.000 0.430 138 L N 0.575 121.611 121.223 -0.312 0.000 2.027 138 L HA -0.213 4.129 4.340 0.003 0.000 0.206 138 L C 2.004 178.800 176.870 -0.123 0.000 1.074 138 L CA 1.700 56.438 54.840 -0.169 0.000 0.745 138 L CB -0.302 41.693 42.059 -0.108 0.000 0.898 138 L HN 0.225 nan 8.230 nan 0.000 0.433 139 D N 0.008 120.328 120.400 -0.134 0.000 2.178 139 D HA -0.179 4.463 4.640 0.003 0.000 0.202 139 D C 2.126 178.393 176.300 -0.054 0.000 0.974 139 D CA 1.052 55.006 54.000 -0.077 0.000 0.841 139 D CB 0.061 40.806 40.800 -0.092 0.000 0.953 139 D HN 0.302 nan 8.370 nan 0.000 0.478 140 K N 0.068 120.392 120.400 -0.127 0.000 2.147 140 K HA -0.022 4.300 4.320 0.003 0.000 0.205 140 K C 2.174 178.786 176.600 0.020 0.000 1.049 140 K CA 0.447 56.673 56.287 -0.101 0.000 0.936 140 K CB 0.009 32.393 32.500 -0.194 0.000 0.722 140 K HN 0.118 nan 8.250 nan 0.000 0.446 141 L N 0.664 121.860 121.223 -0.045 0.000 2.156 141 L HA -0.159 4.183 4.340 0.003 0.000 0.208 141 L C 2.143 179.044 176.870 0.051 0.000 1.095 141 L CA 1.153 55.992 54.840 -0.000 0.000 0.770 141 L CB -0.161 41.867 42.059 -0.053 0.000 0.914 141 L HN 0.095 nan 8.230 nan 0.000 0.439 142 K N -0.255 120.179 120.400 0.056 0.000 1.978 142 K HA -0.241 4.081 4.320 0.003 0.000 0.214 142 K C 2.017 178.677 176.600 0.100 0.000 1.049 142 K CA 1.857 58.185 56.287 0.069 0.000 0.939 142 K CB -0.477 32.061 32.500 0.063 0.000 0.721 142 K HN 0.050 nan 8.250 nan 0.000 0.441 143 F N 1.385 121.319 119.950 -0.028 0.000 2.214 143 F HA -0.302 4.226 4.527 0.002 0.000 0.302 143 F C 1.622 177.412 175.800 -0.016 0.000 1.063 143 F CA 1.542 59.528 58.000 -0.024 0.000 1.319 143 F CB -0.027 38.952 39.000 -0.035 0.000 1.046 143 F HN 0.024 nan 8.300 nan 0.000 0.505 144 A N -0.625 122.257 122.820 0.104 0.000 2.345 144 A HA 0.119 4.442 4.320 0.003 0.000 0.225 144 A C 1.731 179.303 177.584 -0.020 0.000 1.243 144 A CA 0.084 52.139 52.037 0.029 0.000 0.875 144 A CB -0.476 18.590 19.000 0.110 0.000 0.929 144 A HN 0.412 nan 8.150 nan 0.000 0.502 145 K N 0.513 120.893 120.400 -0.034 0.000 2.032 145 K HA -0.242 4.081 4.320 0.003 0.000 0.225 145 K C -0.209 176.383 176.600 -0.014 0.000 0.881 145 K CA 2.244 58.519 56.287 -0.021 0.000 1.002 145 K CB -0.237 32.239 32.500 -0.040 0.000 0.748 145 K HN 0.427 nan 8.250 nan 0.000 0.569 146 D N -0.409 119.972 120.400 -0.032 0.000 3.068 146 D HA 0.104 4.746 4.640 0.003 0.000 0.327 146 D C -0.902 175.384 176.300 -0.023 0.000 1.361 146 D CA 0.155 54.142 54.000 -0.020 0.000 0.877 146 D CB 1.037 41.823 40.800 -0.024 0.000 1.088 146 D HN 0.033 nan 8.370 nan 0.000 0.489 147 S N 1.240 116.933 115.700 -0.012 0.000 2.312 147 S HA 0.260 4.732 4.470 0.003 0.000 0.173 147 S C -1.866 172.751 174.600 0.029 0.000 1.488 147 S CA -1.189 57.008 58.200 -0.005 0.000 1.239 147 S CB 1.137 64.322 63.200 -0.024 0.000 1.215 147 S HN -0.170 nan 8.310 nan 0.000 0.438 148 P HA -0.227 nan 4.420 nan 0.000 0.218 148 P C 1.133 178.486 177.300 0.089 0.000 1.150 148 P CA 1.450 64.588 63.100 0.063 0.000 0.841 148 P CB 0.165 31.888 31.700 0.038 0.000 0.784 149 Q N -0.451 119.371 119.800 0.036 0.000 2.030 149 Q HA -0.129 4.213 4.340 0.003 0.000 0.204 149 Q C 2.395 178.465 176.000 0.116 0.000 0.986 149 Q CA 1.450 57.269 55.803 0.026 0.000 0.843 149 Q CB -1.043 27.686 28.738 -0.015 0.000 0.904 149 Q HN 0.309 nan 8.270 nan 0.000 0.420 150 I N -0.470 120.160 120.570 0.102 0.000 2.233 150 I HA -0.204 3.968 4.170 0.003 0.000 0.243 150 I C 1.973 178.185 176.117 0.158 0.000 1.093 150 I CA 0.312 61.692 61.300 0.133 0.000 1.380 150 I CB -0.232 37.845 38.000 0.129 0.000 1.067 150 I HN 0.188 nan 8.210 nan 0.000 0.413 151 L N 0.819 122.133 121.223 0.151 0.000 2.010 151 L HA -0.321 4.021 4.340 0.003 0.000 0.219 151 L C 2.360 179.373 176.870 0.238 0.000 1.077 151 L CA 2.134 57.080 54.840 0.178 0.000 0.773 151 L CB -0.893 41.244 42.059 0.129 0.000 0.892 151 L HN 0.219 nan 8.230 nan 0.000 0.436 152 F N -0.893 119.100 119.950 0.072 0.000 2.102 152 F HA -0.271 4.258 4.527 0.002 0.000 0.298 152 F C 2.319 178.143 175.800 0.040 0.000 1.105 152 F CA 1.975 60.011 58.000 0.060 0.000 1.239 152 F CB -0.118 38.905 39.000 0.037 0.000 0.991 152 F HN 0.071 nan 8.300 nan 0.000 0.474 153 M N -0.173 119.615 119.600 0.313 0.000 2.086 153 M HA -0.236 4.246 4.480 0.003 0.000 0.261 153 M C 2.350 178.651 176.300 0.001 0.000 1.067 153 M CA 1.496 56.892 55.300 0.159 0.000 1.116 153 M CB -0.740 31.948 32.600 0.148 0.000 1.348 153 M HN 0.291 nan 8.290 nan 0.000 0.407 154 L N 0.378 121.605 121.223 0.006 0.000 2.012 154 L HA -0.286 4.056 4.340 0.003 0.000 0.210 154 L C 2.034 178.722 176.870 -0.305 0.000 1.073 154 L CA 2.146 56.916 54.840 -0.116 0.000 0.748 154 L CB -0.610 41.443 42.059 -0.010 0.000 0.891 154 L HN 0.362 nan 8.230 nan 0.000 0.431 155 D N -0.079 120.228 120.400 -0.154 0.000 2.133 155 D HA -0.323 4.319 4.640 0.003 0.000 0.192 155 D C 2.202 178.308 176.300 -0.323 0.000 1.001 155 D CA 2.049 55.886 54.000 -0.270 0.000 0.844 155 D CB 0.013 40.802 40.800 -0.019 0.000 0.944 155 D HN 0.128 nan 8.370 nan 0.000 0.447 156 K N 0.030 120.269 120.400 -0.267 0.000 2.057 156 K HA -0.185 4.137 4.320 0.003 0.000 0.207 156 K C 2.148 178.646 176.600 -0.171 0.000 1.049 156 K CA 1.440 57.598 56.287 -0.215 0.000 0.931 156 K CB -0.041 32.346 32.500 -0.188 0.000 0.714 156 K HN 0.236 nan 8.250 nan 0.000 0.440 157 E N 0.562 120.657 120.200 -0.176 0.000 2.049 157 E HA -0.231 4.121 4.350 0.003 0.000 0.198 157 E C 2.038 178.532 176.600 -0.176 0.000 1.007 157 E CA 1.654 57.958 56.400 -0.159 0.000 0.809 157 E CB -0.174 29.424 29.700 -0.170 0.000 0.749 157 E HN 0.335 nan 8.360 nan 0.000 0.450 158 L N 1.145 122.190 121.223 -0.297 0.000 2.201 158 L HA -0.138 4.205 4.340 0.003 0.000 0.212 158 L C 2.659 179.484 176.870 -0.075 0.000 1.105 158 L CA 1.022 55.716 54.840 -0.244 0.000 0.775 158 L CB -0.588 41.093 42.059 -0.629 0.000 0.913 158 L HN 0.189 nan 8.230 nan 0.000 0.440 159 S N 0.302 115.928 115.700 -0.123 0.000 2.465 159 S HA -0.167 4.305 4.470 0.003 0.000 0.241 159 S C 2.122 176.704 174.600 -0.029 0.000 1.000 159 S CA 0.796 58.961 58.200 -0.059 0.000 0.964 159 S CB -0.302 62.851 63.200 -0.078 0.000 0.763 159 S HN 0.371 nan 8.310 nan 0.000 0.512 160 A N 1.979 124.780 122.820 -0.031 0.000 1.940 160 A HA -0.018 4.304 4.320 0.003 0.000 0.219 160 A C 1.676 179.252 177.584 -0.013 0.000 1.176 160 A CA 0.982 53.006 52.037 -0.021 0.000 0.631 160 A CB -0.574 18.412 19.000 -0.023 0.000 0.814 160 A HN 0.599 nan 8.150 nan 0.000 0.446 161 R N 0.465 120.971 120.500 0.010 0.000 2.248 161 R HA 0.440 4.782 4.340 0.003 0.000 0.337 161 R C -0.545 175.720 176.300 -0.058 0.000 1.085 161 R CA 0.297 56.371 56.100 -0.043 0.000 0.934 161 R CB -0.029 30.217 30.300 -0.090 0.000 1.034 161 R HN 0.342 nan 8.270 nan 0.000 0.465 162 A N 6.203 128.987 122.820 -0.061 0.000 2.325 162 A HA 0.591 4.913 4.320 0.003 0.000 0.333 162 A C -2.351 175.194 177.584 -0.066 0.000 1.155 162 A CA -1.843 50.166 52.037 -0.046 0.000 0.814 162 A CB 0.967 19.951 19.000 -0.027 0.000 1.206 162 A HN 0.629 nan 8.150 nan 0.000 0.482 163 P HA 0.215 nan 4.420 nan 0.000 0.271 163 P C -0.233 177.038 177.300 -0.049 0.000 1.216 163 P CA -0.070 62.993 63.100 -0.061 0.000 0.776 163 P CB 1.015 32.694 31.700 -0.035 0.000 0.881 164 K N 1.421 121.788 120.400 -0.056 0.000 2.432 164 K HA 0.032 4.354 4.320 0.003 0.000 0.196 164 K C 1.781 178.359 176.600 -0.037 0.000 1.038 164 K CA 0.427 56.687 56.287 -0.044 0.000 0.986 164 K CB -0.157 32.315 32.500 -0.046 0.000 0.782 164 K HN 0.324 nan 8.250 nan 0.000 0.485 165 L N 1.105 122.304 121.223 -0.040 0.000 2.102 165 L HA 0.042 4.384 4.340 0.003 0.000 0.202 165 L C -1.525 175.330 176.870 -0.024 0.000 1.076 165 L CA 0.186 55.004 54.840 -0.037 0.000 0.761 165 L CB -0.396 41.633 42.059 -0.050 0.000 0.921 165 L HN -0.063 nan 8.230 nan 0.000 0.444 166 P HA 0.117 nan 4.420 nan 0.000 0.242 166 P C -0.236 177.061 177.300 -0.005 0.000 1.116 166 P CA 1.250 64.348 63.100 -0.004 0.000 0.954 166 P CB -0.552 31.152 31.700 0.007 0.000 0.908 167 G N 0.000 108.797 108.800 -0.005 0.000 5.446 167 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 167 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 167 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925